4-[2-[(1,1-dioxothiolan-3-yl)methylamino]-1-hydroxyethyl]benzonitrile

C14H18N2O3S — CID 61058405

IUPAC4-[2-[(1,1-dioxothiolan-3-yl)methylamino]-1-hydroxyethyl]benzonitrile
SMILESN#Cc1ccc(C(O)CNCC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C14H18N2O3S/c15-7-11-1-3-13(4-2-11)14(17)9-16-8-12-5-6-20(18,19)10-12/h1-4,12,14,16-17H,5-6,8-10H2
InChIKeyWVUYOPQKPWEFKK-UHFFFAOYSA-N
MW294.38 g/mol
LogP0.62
Rot. Bonds5

About 4-[2-[(1,1-dioxothiolan-3-yl)methylamino]-1-hydroxyethyl]benzonitrile

4-[2-[(1,1-dioxothiolan-3-yl)methylamino]-1-hydroxyethyl]benzonitrile (PubChem CID 61058405) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 4-[2-[(1,1-dioxothiolan-3-yl)methylamino]-1-hydroxyethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[(1,1-dioxothiolan-3-yl)methylamino]-1-hydroxyethyl]benzonitrile
PubChem CID61058405
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name4-[2-[(1,1-dioxothiolan-3-yl)methylamino]-1-hydroxyethyl]benzonitrile
SMILESN#Cc1ccc(C(O)CNCC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C14H18N2O3S/c15-7-11-1-3-13(4-2-11)14(17)9-16-8-12-5-6-20(18,19)10-12/h1-4,12,14,16-17H,5-6,8-10H2
InChIKeyWVUYOPQKPWEFKK-UHFFFAOYSA-N
XLogP0.62
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[2-[(1,1-dioxothiolan-3-yl)methylamino]-1-hydroxyethyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[1-hydroxy-2-[(2-methylcyclopropyl)methylamino]ethyl]benzonitrile
CID 113463797
(2S)-3-[(1,1-dioxothiolan-3-yl)methylamino]propane-1,2-diol
CID 61150575
4-[2-(3-cyclopentylpropylamino)-1-hydroxyethyl]benzonitrile
CID 103773117
1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-hydroxy-2-phenylethyl)urea
CID 53498206
3-[(1,1-dioxothiolan-3-yl)methylamino]-2-phenylpropanoic acid
CID 64567525
4-[2-(dicyclopropylmethylamino)-1-hydroxyethyl]benzonitrile
CID 61479682
4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-3,5-difluorobenzonitrile
CID 94812382
N-(3-cyanophenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 9269904
4-[1-hydroxy-2-(methylamino)ethyl]benzonitrile
CID 60904428
4-[1-hydroxy-2-[2-(oxolan-2-yl)ethylamino]ethyl]benzonitrile
CID 54916878
4-[2-(cyclopropylmethylamino)-1-hydroxyethyl]phenol
CID 130406696
3-cyano-N-[(1,1-dioxothiolan-3-yl)methyl]benzenesulfonamide
CID 47023234

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1,1-dioxothiolan-3-yl)methylamino]-1-hydroxyethyl]benzonitrile?
The IUPAC name of 4-[2-[(1,1-dioxothiolan-3-yl)methylamino]-1-hydroxyethyl]benzonitrile (CID 61058405) is 4-[2-[(1,1-dioxothiolan-3-yl)methylamino]-1-hydroxyethyl]benzonitrile.
What is the SMILES notation for 4-[2-[(1,1-dioxothiolan-3-yl)methylamino]-1-hydroxyethyl]benzonitrile?
The canonical SMILES for 4-[2-[(1,1-dioxothiolan-3-yl)methylamino]-1-hydroxyethyl]benzonitrile is N#Cc1ccc(C(O)CNCC2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 4-[2-[(1,1-dioxothiolan-3-yl)methylamino]-1-hydroxyethyl]benzonitrile?
The InChIKey is WVUYOPQKPWEFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c15-7-11-1-3-13(4-2-11)14(17)9-16-8-12-5-6-20(18,19)10-12/h1-4,12,14,16-17H,5-6,8-10H2.
What are the key properties of 4-[2-[(1,1-dioxothiolan-3-yl)methylamino]-1-hydroxyethyl]benzonitrile?
4-[2-[(1,1-dioxothiolan-3-yl)methylamino]-1-hydroxyethyl]benzonitrile has a molecular weight of 294.38 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1,1-dioxothiolan-3-yl)methylamino]-1-hydroxyethyl]benzonitrile is sourced from PubChem (CID 61058405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).