2-(propylsulfanylmethyl)cyclopentan-1-one

C9H16OS — CID 139770358

IUPAC2-(propylsulfanylmethyl)cyclopentan-1-one
SMILESCCCSCC1CCCC1=O
InChIInChI=1S/C9H16OS/c1-2-6-11-7-8-4-3-5-9(8)10/h8H,2-7H2,1H3
InChIKeyAAOCQVMPSTZNTP-UHFFFAOYSA-N
MW172.29 g/mol
LogP2.50
Rot. Bonds4

About 2-(propylsulfanylmethyl)cyclopentan-1-one

2-(propylsulfanylmethyl)cyclopentan-1-one (PubChem CID 139770358) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 2-(propylsulfanylmethyl)cyclopentan-1-one.

Molecular Properties

Compound Name2-(propylsulfanylmethyl)cyclopentan-1-one
PubChem CID139770358
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name2-(propylsulfanylmethyl)cyclopentan-1-one
SMILESCCCSCC1CCCC1=O
InChIInChI=1S/C9H16OS/c1-2-6-11-7-8-4-3-5-9(8)10/h8H,2-7H2,1H3
InChIKeyAAOCQVMPSTZNTP-UHFFFAOYSA-N
XLogP2.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(propylsulfanylmethyl)cyclopentan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(propylsulfanylmethyl)cyclopentan-1-one?
The IUPAC name of 2-(propylsulfanylmethyl)cyclopentan-1-one (CID 139770358) is 2-(propylsulfanylmethyl)cyclopentan-1-one.
What is the SMILES notation for 2-(propylsulfanylmethyl)cyclopentan-1-one?
The canonical SMILES for 2-(propylsulfanylmethyl)cyclopentan-1-one is CCCSCC1CCCC1=O.
What is the InChIKey of 2-(propylsulfanylmethyl)cyclopentan-1-one?
The InChIKey is AAOCQVMPSTZNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c1-2-6-11-7-8-4-3-5-9(8)10/h8H,2-7H2,1H3.
What are the key properties of 2-(propylsulfanylmethyl)cyclopentan-1-one?
2-(propylsulfanylmethyl)cyclopentan-1-one has a molecular weight of 172.29 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propylsulfanylmethyl)cyclopentan-1-one is sourced from PubChem (CID 139770358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).