2-chloro-N-[(3-hydroxythiolan-3-yl)methyl]-3-methylbenzamide

C13H16ClNO2S — CID 109399417

IUPAC2-chloro-N-[(3-hydroxythiolan-3-yl)methyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCC2(O)CCSC2)c1Cl
InChIInChI=1S/C13H16ClNO2S/c1-9-3-2-4-10(11(9)14)12(16)15-7-13(17)5-6-18-8-13/h2-4,17H,5-8H2,1H3,(H,15,16)
InChIKeyTWBILUINEHJCAT-UHFFFAOYSA-N
MW285.80 g/mol
LogP2.25
Rot. Bonds3

About 2-chloro-N-[(3-hydroxythiolan-3-yl)methyl]-3-methylbenzamide

2-chloro-N-[(3-hydroxythiolan-3-yl)methyl]-3-methylbenzamide (PubChem CID 109399417) has the molecular formula C13H16ClNO2S and a molecular weight of 285.80 g/mol. Its IUPAC name is 2-chloro-N-[(3-hydroxythiolan-3-yl)methyl]-3-methylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[(3-hydroxythiolan-3-yl)methyl]-3-methylbenzamide
PubChem CID109399417
Molecular FormulaC13H16ClNO2S
Molecular Weight285.80 g/mol
Exact Mass285.06
IUPAC Name2-chloro-N-[(3-hydroxythiolan-3-yl)methyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCC2(O)CCSC2)c1Cl
InChIInChI=1S/C13H16ClNO2S/c1-9-3-2-4-10(11(9)14)12(16)15-7-13(17)5-6-18-8-13/h2-4,17H,5-8H2,1H3,(H,15,16)
InChIKeyTWBILUINEHJCAT-UHFFFAOYSA-N
XLogP2.25
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.80
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-chloro-3-methylphenyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 111618293
2-chloro-N-[(3-hydroxyoxolan-3-yl)methyl]-3-methylbenzamide
CID 113337958
2,6-difluoro-N-[(3-hydroxythiolan-3-yl)methyl]benzamide
CID 111597077
6-chloro-N-[(3-hydroxythiolan-3-yl)methyl]pyridine-2-carboxamide
CID 111596999
2-fluoro-N-[(3-hydroxythiolan-3-yl)methyl]-4-methylbenzamide
CID 111782022
3-bromo-N-[(3-hydroxythiolan-3-yl)methyl]-4-methylbenzamide
CID 111596827
2-chloro-N-[[1-(methoxymethyl)cyclopentyl]methyl]-3-methylbenzamide
CID 91774714
4-fluoro-N-[(3-hydroxythiolan-3-yl)methyl]-3-methylbenzamide
CID 111596850
N-[(3-hydroxythiolan-3-yl)methyl]-2-(7-methyl-1H-indol-3-yl)acetamide
CID 111597192
1-[1-(2,3-dimethylphenyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 71925077
5-(2,5-dimethylpyrrol-1-yl)-N-[(3-hydroxythiolan-3-yl)methyl]-1-methylpyrazole-4-carboxamide
CID 111597138
N-[(4-hydroxythian-4-yl)methyl]-2-methylpyridine-3-carboxamide
CID 111484670

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3-hydroxythiolan-3-yl)methyl]-3-methylbenzamide?
The IUPAC name of 2-chloro-N-[(3-hydroxythiolan-3-yl)methyl]-3-methylbenzamide (CID 109399417) is 2-chloro-N-[(3-hydroxythiolan-3-yl)methyl]-3-methylbenzamide.
What is the SMILES notation for 2-chloro-N-[(3-hydroxythiolan-3-yl)methyl]-3-methylbenzamide?
The canonical SMILES for 2-chloro-N-[(3-hydroxythiolan-3-yl)methyl]-3-methylbenzamide is Cc1cccc(C(=O)NCC2(O)CCSC2)c1Cl.
What is the InChIKey of 2-chloro-N-[(3-hydroxythiolan-3-yl)methyl]-3-methylbenzamide?
The InChIKey is TWBILUINEHJCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2S/c1-9-3-2-4-10(11(9)14)12(16)15-7-13(17)5-6-18-8-13/h2-4,17H,5-8H2,1H3,(H,15,16).
What are the key properties of 2-chloro-N-[(3-hydroxythiolan-3-yl)methyl]-3-methylbenzamide?
2-chloro-N-[(3-hydroxythiolan-3-yl)methyl]-3-methylbenzamide has a molecular weight of 285.80 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3-hydroxythiolan-3-yl)methyl]-3-methylbenzamide is sourced from PubChem (CID 109399417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).