2-[(4-chlorophenyl)methylsulfanyl]-N-propan-2-ylacetamide

C12H16ClNOS — CID 846844

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CSCc1ccc(Cl)cc1
InChIInChI=1S/C12H16ClNOS/c1-9(2)14-12(15)8-16-7-10-3-5-11(13)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,14,15)
InChIKeyOLYPLKDCKBOJPI-UHFFFAOYSA-N
MW257.79 g/mol
LogP3.10
Rot. Bonds5

About 2-[(4-chlorophenyl)methylsulfanyl]-N-propan-2-ylacetamide

2-[(4-chlorophenyl)methylsulfanyl]-N-propan-2-ylacetamide (PubChem CID 846844) has the molecular formula C12H16ClNOS and a molecular weight of 257.79 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-N-propan-2-ylacetamide
PubChem CID846844
Molecular FormulaC12H16ClNOS
Molecular Weight257.79 g/mol
Exact Mass257.06
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CSCc1ccc(Cl)cc1
InChIInChI=1S/C12H16ClNOS/c1-9(2)14-12(15)8-16-7-10-3-5-11(13)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,14,15)
InChIKeyOLYPLKDCKBOJPI-UHFFFAOYSA-N
XLogP3.10
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.79
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Thiobencarb
CID 34192
trans-5-(4-Chlorophenyl)-4-methylthiazolidin-2-one
CID 13092656
2-[4-(4-Chloro-phenyl)-1-methyl-piperidin-3-ylmethylsulfanyl]-N-isopropyl-acetamide
CID 44398305
(E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 5756571
2-(4-Chlorophenyl)-5-methyl-1,3-thiazolidin-4-one
CID 2828158
(R)-3-(4-chlorobenzylthio)-2-((S)-3-mercapto-2-methylpropanamido)propanoic acid
CID 44581552
2-((bis(4-chlorophenyl)methyl)thio)-N-(3-phenylpropyl)acetamide
CID 76332747
2-(4-Chlorophenyl)-1,3-thiazolidin-4-one
CID 2840721
(4R,5R)-5-(4-Chlorophenyl)-4-methyl-1,3-thiazolidin-2-one
CID 13092659
2-{[(4-Chlorophenyl)methyl]sulfanyl}-1-(piperidin-1-yl)ethan-1-one
CID 875589
2-[(2-chlorobenzyl)sulfanyl]-N-(propan-2-yl)acetamide
CID 875617
1-{[(4-Chlorobenzyl)thio]acetyl}-4-methylpiperidine
CID 882512

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-N-propan-2-ylacetamide (CID 846844) is 2-[(4-chlorophenyl)methylsulfanyl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-N-propan-2-ylacetamide is CC(C)NC(=O)CSCc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-N-propan-2-ylacetamide?
The InChIKey is OLYPLKDCKBOJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNOS/c1-9(2)14-12(15)8-16-7-10-3-5-11(13)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,14,15).
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-N-propan-2-ylacetamide?
2-[(4-chlorophenyl)methylsulfanyl]-N-propan-2-ylacetamide has a molecular weight of 257.79 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-N-propan-2-ylacetamide is sourced from PubChem (CID 846844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).