1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-1-(3-chlorophenyl)ethanol

C13H18ClNO3S — CID 115338426

IUPAC1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-1-(3-chlorophenyl)ethanol
SMILESCC(O)(c1cccc(Cl)c1)C1(CN)CCS(=O)(=O)C1
InChIInChI=1S/C13H18ClNO3S/c1-12(16,10-3-2-4-11(14)7-10)13(8-15)5-6-19(17,18)9-13/h2-4,7,16H,5-6,8-9,15H2,1H3
InChIKeyOQWYHNOIUXTWQF-UHFFFAOYSA-N
MW303.81 g/mol
LogP1.31
Rot. Bonds3

About 1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-1-(3-chlorophenyl)ethanol

1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-1-(3-chlorophenyl)ethanol (PubChem CID 115338426) has the molecular formula C13H18ClNO3S and a molecular weight of 303.81 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-1-(3-chlorophenyl)ethanol.

Molecular Properties

Compound Name1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-1-(3-chlorophenyl)ethanol
PubChem CID115338426
Molecular FormulaC13H18ClNO3S
Molecular Weight303.81 g/mol
Exact Mass303.07
IUPAC Name1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-1-(3-chlorophenyl)ethanol
SMILESCC(O)(c1cccc(Cl)c1)C1(CN)CCS(=O)(=O)C1
InChIInChI=1S/C13H18ClNO3S/c1-12(16,10-3-2-4-11(14)7-10)13(8-15)5-6-19(17,18)9-13/h2-4,7,16H,5-6,8-9,15H2,1H3
InChIKeyOQWYHNOIUXTWQF-UHFFFAOYSA-N
XLogP1.31
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-1-(3-methylphenyl)ethanol
CID 115338422
1-[1-(aminomethyl)cyclopentyl]-1-(3-fluorophenyl)ethanol
CID 79128874
2-(3-chlorophenyl)-4,4-dimethylpentan-2-ol
CID 10585384
(2R)-2-(3-chlorophenyl)pentan-2-ol
CID 93299128
1-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-1-(3-fluorophenyl)ethanol
CID 79125136
1-[1-(3-chlorophenyl)-1-hydroxyethyl]-4-ethylcyclohexane-1-carbonitrile
CID 79130919
[2-(3-chlorophenyl)-1-methoxypropan-2-yl] carbamate
CID 175520847
(1S)-1-(3-chlorophenyl)-1-fluoroethanol
CID 175477647
4-(aminomethyl)-N-[1-(3-chlorophenyl)ethyl]-N-methyl-1,1-dioxothian-4-amine
CID 62979316
2-(3-chlorophenyl)-1-(2,3-dichlorophenyl)propan-2-ol
CID 107307348
methyl 3-(3-chloroanilino)-1,1-dioxothiane-3-carboxylate
CID 63921869
1-chloro-3-(1,1-dibromoethyl)benzene
CID 15877621

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-1-(3-chlorophenyl)ethanol?
The IUPAC name of 1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-1-(3-chlorophenyl)ethanol (CID 115338426) is 1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-1-(3-chlorophenyl)ethanol.
What is the SMILES notation for 1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-1-(3-chlorophenyl)ethanol?
The canonical SMILES for 1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-1-(3-chlorophenyl)ethanol is CC(O)(c1cccc(Cl)c1)C1(CN)CCS(=O)(=O)C1.
What is the InChIKey of 1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-1-(3-chlorophenyl)ethanol?
The InChIKey is OQWYHNOIUXTWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3S/c1-12(16,10-3-2-4-11(14)7-10)13(8-15)5-6-19(17,18)9-13/h2-4,7,16H,5-6,8-9,15H2,1H3.
What are the key properties of 1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-1-(3-chlorophenyl)ethanol?
1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-1-(3-chlorophenyl)ethanol has a molecular weight of 303.81 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-1-(3-chlorophenyl)ethanol is sourced from PubChem (CID 115338426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).