J3T

[4-[(4~{S})-4-oxidanyl-5-oxidanylidene-1,3,2-dioxaborolan-2-yl]phenyl]methyl carbamimidothioate

Created:	2019-01-18
Last modified:	2024-09-27

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1 entries where J3T is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	29
Chiral Atom Count	1
Bond Count	30
Aromatic Bond Count	6

2D diagram of J3T

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Chemical Component Summary
Name	[4-[(4~{S})-4-oxidanyl-5-oxidanylidene-1,3,2-dioxaborolan-2-yl]phenyl]methyl carbamimidothioate
Systematic Name (OpenEye OEToolkits)	[4-[(4~{S})-4-oxidanyl-5-oxidanylidene-1,3,2-dioxaborolan-2-yl]phenyl]methyl carbamimidothioate
Formula	C₁₀ H₁₁ B N₂ O₄ S
Molecular Weight	266.081
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	NC(=N)SCc1ccc(cc1)B2O[CH](O)C(=O)O2
SMILES	OpenEye OEToolkits	2.0.6	B1(OC(C(=O)O1)O)c2ccc(cc2)CSC(=N)N
Canonical SMILES	CACTVS	3.385	NC(=N)SCc1ccc(cc1)B2O[C@H](O)C(=O)O2
Canonical SMILES	OpenEye OEToolkits	2.0.6	[H]/N=C(/N)\SCc1ccc(cc1)B2O[C@@H](C(=O)O2)O
InChI	InChI	1.03	InChI=1S/C10H11BN2O4S/c12-10(13)18-5-6-1-3-7(4-2-6)11-16-8(14)9(15)17-11/h1-4,8,14H,5H2,(H3,12,13)/t8-/m0/s1
InChIKey	InChI	1.03	OMOMPYVBIXPZLY-QMMMGPOBSA-N

Related Resource References

Resource Name	Reference
PubChem	145946007

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