methyl 3-cyclopentylpropanedithioate

C9H16S2 — CID 163390826

IUPACmethyl 3-cyclopentylpropanedithioate
SMILESCSC(=S)CCC1CCCC1
InChIInChI=1S/C9H16S2/c1-11-9(10)7-6-8-4-2-3-5-8/h8H,2-7H2,1H3
InChIKeyIUHLSVYLLXUJJW-UHFFFAOYSA-N
MW188.36 g/mol
LogP3.65
Rot. Bonds3

About methyl 3-cyclopentylpropanedithioate

methyl 3-cyclopentylpropanedithioate (PubChem CID 163390826) has the molecular formula C9H16S2 and a molecular weight of 188.36 g/mol. Its IUPAC name is methyl 3-cyclopentylpropanedithioate.

Molecular Properties

Compound Namemethyl 3-cyclopentylpropanedithioate
PubChem CID163390826
Molecular FormulaC9H16S2
Molecular Weight188.36 g/mol
Exact Mass188.07
IUPAC Namemethyl 3-cyclopentylpropanedithioate
SMILESCSC(=S)CCC1CCCC1
InChIInChI=1S/C9H16S2/c1-11-9(10)7-6-8-4-2-3-5-8/h8H,2-7H2,1H3
InChIKeyIUHLSVYLLXUJJW-UHFFFAOYSA-N
XLogP3.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.36
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 3-cyclopentylpropanedithioate with MolForge

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

Launch Full Analysis

Related Compounds

methyl N-(3-cyclohexylpropanoylamino)carbamodithioate
CID 57393620
3-cycloheptyl-N-ethylpropanethioamide
CID 144615502
3-cyclohexyl-N-(1-hydroxypropan-2-yl)propanamide
CID 43418810
1-tert-butyl-3-(3-cyclopentylpropanoylamino)thiourea
CID 9425467
[(Z)-6-cyclohexyl-3,4-difluorohex-3-enyl]cyclohexane
CID 101427944
2-methylsulfanylethylcyclohexane
CID 14024904
(3-cyclohexylpropanoylamino)thiourea
CID 65214782
4-cyclohexyl-N-propan-2-ylbut-1-en-2-amine
CID 142268186
3-cyclohexyl-N,N-di(propan-2-yl)propanamide
CID 4560477
methyl 4-cyclohexyl-2-oxobutanoate
CID 102124215
(3S)-3-(3-cyclopentylpropanoylamino)butanoic acid
CID 93262756
3-cyclohexyl-N-(cyclohexylcarbamothioyl)propanamide
CID 4934359

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclopentylpropanedithioate?
The IUPAC name of methyl 3-cyclopentylpropanedithioate (CID 163390826) is methyl 3-cyclopentylpropanedithioate.
What is the SMILES notation for methyl 3-cyclopentylpropanedithioate?
The canonical SMILES for methyl 3-cyclopentylpropanedithioate is CSC(=S)CCC1CCCC1.
What is the InChIKey of methyl 3-cyclopentylpropanedithioate?
The InChIKey is IUHLSVYLLXUJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16S2/c1-11-9(10)7-6-8-4-2-3-5-8/h8H,2-7H2,1H3.
What are the key properties of methyl 3-cyclopentylpropanedithioate?
methyl 3-cyclopentylpropanedithioate has a molecular weight of 188.36 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclopentylpropanedithioate is sourced from PubChem (CID 163390826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).