3-[(3-chlorophenyl)methylsulfanyl]-N-cyclopentylpropanamide

C15H20ClNOS — CID 4219375

IUPAC3-[(3-chlorophenyl)methylsulfanyl]-N-cyclopentylpropanamide
SMILESO=C(CCSCc1cccc(Cl)c1)NC1CCCC1
InChIInChI=1S/C15H20ClNOS/c16-13-5-3-4-12(10-13)11-19-9-8-15(18)17-14-6-1-2-7-14/h3-5,10,14H,1-2,6-9,11H2,(H,17,18)
InChIKeyYMRPNZRCECZSGT-UHFFFAOYSA-N
MW297.85 g/mol
LogP4.02
Rot. Bonds6

About 3-[(3-chlorophenyl)methylsulfanyl]-N-cyclopentylpropanamide

3-[(3-chlorophenyl)methylsulfanyl]-N-cyclopentylpropanamide (PubChem CID 4219375) has the molecular formula C15H20ClNOS and a molecular weight of 297.85 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methylsulfanyl]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methylsulfanyl]-N-cyclopentylpropanamide
PubChem CID4219375
Molecular FormulaC15H20ClNOS
Molecular Weight297.85 g/mol
Exact Mass297.10
IUPAC Name3-[(3-chlorophenyl)methylsulfanyl]-N-cyclopentylpropanamide
SMILESO=C(CCSCc1cccc(Cl)c1)NC1CCCC1
InChIInChI=1S/C15H20ClNOS/c16-13-5-3-4-12(10-13)11-19-9-8-15(18)17-14-6-1-2-7-14/h3-5,10,14H,1-2,6-9,11H2,(H,17,18)
InChIKeyYMRPNZRCECZSGT-UHFFFAOYSA-N
XLogP4.02
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.85
LogP ≤ 54.02
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-cyclopentylpropanamide?
The IUPAC name of 3-[(3-chlorophenyl)methylsulfanyl]-N-cyclopentylpropanamide (CID 4219375) is 3-[(3-chlorophenyl)methylsulfanyl]-N-cyclopentylpropanamide.
What is the SMILES notation for 3-[(3-chlorophenyl)methylsulfanyl]-N-cyclopentylpropanamide?
The canonical SMILES for 3-[(3-chlorophenyl)methylsulfanyl]-N-cyclopentylpropanamide is O=C(CCSCc1cccc(Cl)c1)NC1CCCC1.
What is the InChIKey of 3-[(3-chlorophenyl)methylsulfanyl]-N-cyclopentylpropanamide?
The InChIKey is YMRPNZRCECZSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNOS/c16-13-5-3-4-12(10-13)11-19-9-8-15(18)17-14-6-1-2-7-14/h3-5,10,14H,1-2,6-9,11H2,(H,17,18).
What are the key properties of 3-[(3-chlorophenyl)methylsulfanyl]-N-cyclopentylpropanamide?
3-[(3-chlorophenyl)methylsulfanyl]-N-cyclopentylpropanamide has a molecular weight of 297.85 g/mol, XLogP of 4.02, 6 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-cyclopentylpropanamide is sourced from PubChem (CID 4219375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).