3-cyclopentylpropanoyl isothiocyanate

C9H13NOS — CID 16775438

IUPAC3-cyclopentylpropanoyl isothiocyanate
SMILESO=C(CCC1CCCC1)N=C=S
InChIInChI=1S/C9H13NOS/c11-9(10-7-12)6-5-8-3-1-2-4-8/h8H,1-6H2
InChIKeyJPEDHFRHPOIVDW-UHFFFAOYSA-N
MW183.28 g/mol
LogP2.59
Rot. Bonds3

About 3-cyclopentylpropanoyl isothiocyanate

3-cyclopentylpropanoyl isothiocyanate (PubChem CID 16775438) has the molecular formula C9H13NOS and a molecular weight of 183.28 g/mol. Its IUPAC name is 3-cyclopentylpropanoyl isothiocyanate.

Molecular Properties

Compound Name3-cyclopentylpropanoyl isothiocyanate
PubChem CID16775438
Molecular FormulaC9H13NOS
Molecular Weight183.28 g/mol
Exact Mass183.07
IUPAC Name3-cyclopentylpropanoyl isothiocyanate
SMILESO=C(CCC1CCCC1)N=C=S
InChIInChI=1S/C9H13NOS/c11-9(10-7-12)6-5-8-3-1-2-4-8/h8H,1-6H2
InChIKeyJPEDHFRHPOIVDW-UHFFFAOYSA-N
XLogP2.59
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.28
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-cyclopentylpropanoyl isothiocyanate 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 3-cyclopentylpropanoyl isothiocyanate?
The IUPAC name of 3-cyclopentylpropanoyl isothiocyanate (CID 16775438) is 3-cyclopentylpropanoyl isothiocyanate.
What is the SMILES notation for 3-cyclopentylpropanoyl isothiocyanate?
The canonical SMILES for 3-cyclopentylpropanoyl isothiocyanate is O=C(CCC1CCCC1)N=C=S.
What is the InChIKey of 3-cyclopentylpropanoyl isothiocyanate?
The InChIKey is JPEDHFRHPOIVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NOS/c11-9(10-7-12)6-5-8-3-1-2-4-8/h8H,1-6H2.
What are the key properties of 3-cyclopentylpropanoyl isothiocyanate?
3-cyclopentylpropanoyl isothiocyanate has a molecular weight of 183.28 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentylpropanoyl isothiocyanate is sourced from PubChem (CID 16775438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).