3-(4-chlorophenyl)sulfanyl-N-methylpropanamide

C10H12ClNOS — CID 846796

IUPAC3-(4-chlorophenyl)sulfanyl-N-methylpropanamide
SMILESCNC(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C10H12ClNOS/c1-12-10(13)6-7-14-9-4-2-8(11)3-5-9/h2-5H,6-7H2,1H3,(H,12,13)
InChIKeyMCPNLTIEDNMVKR-UHFFFAOYSA-N
MW229.73 g/mol
LogP2.57
Rot. Bonds4

About 3-(4-chlorophenyl)sulfanyl-N-methylpropanamide

3-(4-chlorophenyl)sulfanyl-N-methylpropanamide (PubChem CID 846796) has the molecular formula C10H12ClNOS and a molecular weight of 229.73 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-N-methylpropanamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-N-methylpropanamide
PubChem CID846796
Molecular FormulaC10H12ClNOS
Molecular Weight229.73 g/mol
Exact Mass229.03
IUPAC Name3-(4-chlorophenyl)sulfanyl-N-methylpropanamide
SMILESCNC(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C10H12ClNOS/c1-12-10(13)6-7-14-9-4-2-8(11)3-5-9/h2-5H,6-7H2,1H3,(H,12,13)
InChIKeyMCPNLTIEDNMVKR-UHFFFAOYSA-N
XLogP2.57
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.73
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-methylpropanamide?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-methylpropanamide (CID 846796) is 3-(4-chlorophenyl)sulfanyl-N-methylpropanamide.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-N-methylpropanamide?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-N-methylpropanamide is CNC(=O)CCSc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-N-methylpropanamide?
The InChIKey is MCPNLTIEDNMVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNOS/c1-12-10(13)6-7-14-9-4-2-8(11)3-5-9/h2-5H,6-7H2,1H3,(H,12,13).
What are the key properties of 3-(4-chlorophenyl)sulfanyl-N-methylpropanamide?
3-(4-chlorophenyl)sulfanyl-N-methylpropanamide has a molecular weight of 229.73 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-N-methylpropanamide is sourced from PubChem (CID 846796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).