3-[(3-chlorophenyl)methylsulfanyl]-N-(2-phenylethyl)propanamide

C18H20ClNOS — CID 4219374

IUPAC3-[(3-chlorophenyl)methylsulfanyl]-N-(2-phenylethyl)propanamide
SMILESO=C(CCSCc1cccc(Cl)c1)NCCc1ccccc1
InChIInChI=1S/C18H20ClNOS/c19-17-8-4-7-16(13-17)14-22-12-10-18(21)20-11-9-15-5-2-1-3-6-15/h1-8,13H,9-12,14H2,(H,20,21)
InChIKeyRURXCDAXKWUNCM-UHFFFAOYSA-N
MW333.88 g/mol
LogP4.32
Rot. Bonds8

About 3-[(3-chlorophenyl)methylsulfanyl]-N-(2-phenylethyl)propanamide

3-[(3-chlorophenyl)methylsulfanyl]-N-(2-phenylethyl)propanamide (PubChem CID 4219374) has the molecular formula C18H20ClNOS and a molecular weight of 333.88 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methylsulfanyl]-N-(2-phenylethyl)propanamide.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methylsulfanyl]-N-(2-phenylethyl)propanamide
PubChem CID4219374
Molecular FormulaC18H20ClNOS
Molecular Weight333.88 g/mol
Exact Mass333.10
IUPAC Name3-[(3-chlorophenyl)methylsulfanyl]-N-(2-phenylethyl)propanamide
SMILESO=C(CCSCc1cccc(Cl)c1)NCCc1ccccc1
InChIInChI=1S/C18H20ClNOS/c19-17-8-4-7-16(13-17)14-22-12-10-18(21)20-11-9-15-5-2-1-3-6-15/h1-8,13H,9-12,14H2,(H,20,21)
InChIKeyRURXCDAXKWUNCM-UHFFFAOYSA-N
XLogP4.32
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.88
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methylsulfanyl]-N-(2-phenylethyl)propanamide?
The IUPAC name of 3-[(3-chlorophenyl)methylsulfanyl]-N-(2-phenylethyl)propanamide (CID 4219374) is 3-[(3-chlorophenyl)methylsulfanyl]-N-(2-phenylethyl)propanamide.
What is the SMILES notation for 3-[(3-chlorophenyl)methylsulfanyl]-N-(2-phenylethyl)propanamide?
The canonical SMILES for 3-[(3-chlorophenyl)methylsulfanyl]-N-(2-phenylethyl)propanamide is O=C(CCSCc1cccc(Cl)c1)NCCc1ccccc1.
What is the InChIKey of 3-[(3-chlorophenyl)methylsulfanyl]-N-(2-phenylethyl)propanamide?
The InChIKey is RURXCDAXKWUNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNOS/c19-17-8-4-7-16(13-17)14-22-12-10-18(21)20-11-9-15-5-2-1-3-6-15/h1-8,13H,9-12,14H2,(H,20,21).
What are the key properties of 3-[(3-chlorophenyl)methylsulfanyl]-N-(2-phenylethyl)propanamide?
3-[(3-chlorophenyl)methylsulfanyl]-N-(2-phenylethyl)propanamide has a molecular weight of 333.88 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methylsulfanyl]-N-(2-phenylethyl)propanamide is sourced from PubChem (CID 4219374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).