S-butyl cyclopentanecarbothioate

C10H18OS — CID 121296223

IUPACS-butyl cyclopentanecarbothioate
SMILESCCCCSC(=O)C1CCCC1
InChIInChI=1S/C10H18OS/c1-2-3-8-12-10(11)9-6-4-5-7-9/h9H,2-8H2,1H3
InChIKeyMTGCMKGYSWZPNQ-UHFFFAOYSA-N
MW186.32 g/mol
LogP3.24
Rot. Bonds4

About S-butyl cyclopentanecarbothioate

S-butyl cyclopentanecarbothioate (PubChem CID 121296223) has the molecular formula C10H18OS and a molecular weight of 186.32 g/mol. Its IUPAC name is S-butyl cyclopentanecarbothioate.

Molecular Properties

Compound NameS-butyl cyclopentanecarbothioate
PubChem CID121296223
Molecular FormulaC10H18OS
Molecular Weight186.32 g/mol
Exact Mass186.11
IUPAC NameS-butyl cyclopentanecarbothioate
SMILESCCCCSC(=O)C1CCCC1
InChIInChI=1S/C10H18OS/c1-2-3-8-12-10(11)9-6-4-5-7-9/h9H,2-8H2,1H3
InChIKeyMTGCMKGYSWZPNQ-UHFFFAOYSA-N
XLogP3.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze S-butyl cyclopentanecarbothioate 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

S-(2-sulfanylethyl) cyclohexanecarbothioate
CID 156524567
1-cycloheptylpentan-1-one
CID 65399298
S-butyl 7-oxabicyclo[2.2.1]heptane-2-carbothioate
CID 121296225
butylsulfanyl(propylsulfanyl)methanone
CID 101135926
1-cyclohexyldecan-1-one
CID 63409715
S-methyl cycloundecanecarbothioate
CID 123139355
1-cyclobutyldodecan-1-one
CID 115811550
nonyl cyclopentanecarboxylate
CID 575427
N-butyl-N-propylcyclopentanecarboxamide
CID 91693798
1-cyclopentylethanone;propane
CID 145026358
1,1-dicyclopentyl-N-pentylmethanimine
CID 21412176
(E)-1-cyclohexyl-2-ethylbut-2-en-1-one
CID 24977366

Frequently Asked Questions

What is the IUPAC name of S-butyl cyclopentanecarbothioate?
The IUPAC name of S-butyl cyclopentanecarbothioate (CID 121296223) is S-butyl cyclopentanecarbothioate.
What is the SMILES notation for S-butyl cyclopentanecarbothioate?
The canonical SMILES for S-butyl cyclopentanecarbothioate is CCCCSC(=O)C1CCCC1.
What is the InChIKey of S-butyl cyclopentanecarbothioate?
The InChIKey is MTGCMKGYSWZPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18OS/c1-2-3-8-12-10(11)9-6-4-5-7-9/h9H,2-8H2,1H3.
What are the key properties of S-butyl cyclopentanecarbothioate?
S-butyl cyclopentanecarbothioate has a molecular weight of 186.32 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-butyl cyclopentanecarbothioate is sourced from PubChem (CID 121296223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).