3-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methylbenzamide

C13H18ClNO2S — CID 107168142

IUPAC3-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methylbenzamide
SMILESCSC(CO)C(C)NC(=O)c1cccc(Cl)c1C
InChIInChI=1S/C13H18ClNO2S/c1-8-10(5-4-6-11(8)14)13(17)15-9(2)12(7-16)18-3/h4-6,9,12,16H,7H2,1-3H3,(H,15,17)
InChIKeyRRBSSMOAJGQBTR-UHFFFAOYSA-N
MW287.81 g/mol
LogP2.49
Rot. Bonds5

About 3-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methylbenzamide

3-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methylbenzamide (PubChem CID 107168142) has the molecular formula C13H18ClNO2S and a molecular weight of 287.81 g/mol. Its IUPAC name is 3-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methylbenzamide.

Molecular Properties

Compound Name3-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methylbenzamide
PubChem CID107168142
Molecular FormulaC13H18ClNO2S
Molecular Weight287.81 g/mol
Exact Mass287.07
IUPAC Name3-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methylbenzamide
SMILESCSC(CO)C(C)NC(=O)c1cccc(Cl)c1C
InChIInChI=1S/C13H18ClNO2S/c1-8-10(5-4-6-11(8)14)13(17)15-9(2)12(7-16)18-3/h4-6,9,12,16H,7H2,1-3H3,(H,15,17)
InChIKeyRRBSSMOAJGQBTR-UHFFFAOYSA-N
XLogP2.49
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.81
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzamide
CID 103798809
2-amino-3-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzamide
CID 114150718
3-chloro-N-[(2S)-1-hydroxypropan-2-yl]-2-methylbenzamide
CID 107097794
5-bromo-2-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzamide
CID 103798744
(2S)-2-[(3-chloro-2-methylbenzoyl)amino]propanoic acid
CID 107095878
3-amino-2-bromo-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzamide
CID 114150738
2-(2-chlorophenyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)acetamide
CID 103798755
2,5-dichloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)thiophene-3-carboxamide
CID 103798696
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2,5-dimethylthiophene-3-carboxamide
CID 103798853
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2,6-dimethoxybenzamide
CID 103801417
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methyl-5-sulfanylbenzamide
CID 114152245
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-methyl-1-benzothiophene-2-carboxamide
CID 103801431

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methylbenzamide?
The IUPAC name of 3-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methylbenzamide (CID 107168142) is 3-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methylbenzamide.
What is the SMILES notation for 3-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methylbenzamide?
The canonical SMILES for 3-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methylbenzamide is CSC(CO)C(C)NC(=O)c1cccc(Cl)c1C.
What is the InChIKey of 3-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methylbenzamide?
The InChIKey is RRBSSMOAJGQBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2S/c1-8-10(5-4-6-11(8)14)13(17)15-9(2)12(7-16)18-3/h4-6,9,12,16H,7H2,1-3H3,(H,15,17).
What are the key properties of 3-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methylbenzamide?
3-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methylbenzamide has a molecular weight of 287.81 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methylbenzamide is sourced from PubChem (CID 107168142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).