2-[4-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]phenyl]acetonitrile

C12H14N2O3S — CID 60720933

IUPAC2-[4-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]phenyl]acetonitrile
SMILESN#CCc1ccc(NC2CS(=O)(=O)CC2O)cc1
InChIInChI=1S/C12H14N2O3S/c13-6-5-9-1-3-10(4-2-9)14-11-7-18(16,17)8-12(11)15/h1-4,11-12,14-15H,5,7-8H2
InChIKeyUYFQRBSSMTUBDR-UHFFFAOYSA-N
MW266.32 g/mol
LogP0.32
Rot. Bonds3

About 2-[4-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]phenyl]acetonitrile

2-[4-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]phenyl]acetonitrile (PubChem CID 60720933) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 2-[4-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]phenyl]acetonitrile
PubChem CID60720933
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name2-[4-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]phenyl]acetonitrile
SMILESN#CCc1ccc(NC2CS(=O)(=O)CC2O)cc1
InChIInChI=1S/C12H14N2O3S/c13-6-5-9-1-3-10(4-2-9)14-11-7-18(16,17)8-12(11)15/h1-4,11-12,14-15H,5,7-8H2
InChIKeyUYFQRBSSMTUBDR-UHFFFAOYSA-N
XLogP0.32
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]benzoic acid
CID 95795312
(3S,4R)-4-(3-hydroxyanilino)-1,1-dioxothiolan-3-ol
CID 7058971
2-[4-(cyanomethyl)anilino]cycloheptane-1-carbonitrile
CID 62743000
2-[4-[(3-methylcyclobutyl)amino]phenyl]acetonitrile
CID 104862583
2-[4-[4-(cyanomethyl)anilino]phenyl]acetonitrile
CID 170886404
4-(2-hydroxyanilino)-1,1-dioxothiolan-3-ol
CID 3635149
4-[(4-hydroxyphenyl)methylamino]-1,1-dioxothiolan-3-ol
CID 114331750
N-[3-[[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]phenyl]acetamide
CID 6987651
2-[4-[(1-cyclopropyl-2,5-dioxopyrrolidin-3-yl)amino]phenyl]acetonitrile
CID 61061098
4-[2-(4-hydroxy-1,1-dioxothiolan-3-yl)hydrazinyl]-1,1-dioxothiolan-3-ol
CID 3831220
2-[4-[(1-propan-2-ylpiperidin-4-yl)amino]phenyl]acetonitrile
CID 43722185
N-[4-(cyanomethyl)phenyl]-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetamide
CID 79410718

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]phenyl]acetonitrile?
The IUPAC name of 2-[4-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]phenyl]acetonitrile (CID 60720933) is 2-[4-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]phenyl]acetonitrile is N#CCc1ccc(NC2CS(=O)(=O)CC2O)cc1.
What is the InChIKey of 2-[4-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]phenyl]acetonitrile?
The InChIKey is UYFQRBSSMTUBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c13-6-5-9-1-3-10(4-2-9)14-11-7-18(16,17)8-12(11)15/h1-4,11-12,14-15H,5,7-8H2.
What are the key properties of 2-[4-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]phenyl]acetonitrile?
2-[4-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]phenyl]acetonitrile has a molecular weight of 266.32 g/mol, XLogP of 0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]phenyl]acetonitrile is sourced from PubChem (CID 60720933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).