S-butyl cyclohexanecarbothioate

C11H20OS — CID 10013039

IUPACS-butyl cyclohexanecarbothioate
SMILESCCCCSC(=O)C1CCCCC1
InChIInChI=1S/C11H20OS/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h10H,2-9H2,1H3
InChIKeySZQKLCIOBZAITF-UHFFFAOYSA-N
MW200.35 g/mol
LogP3.63
Rot. Bonds4

About S-butyl cyclohexanecarbothioate

S-butyl cyclohexanecarbothioate (PubChem CID 10013039) has the molecular formula C11H20OS and a molecular weight of 200.35 g/mol. Its IUPAC name is S-butyl cyclohexanecarbothioate.

Molecular Properties

Compound NameS-butyl cyclohexanecarbothioate
PubChem CID10013039
Molecular FormulaC11H20OS
Molecular Weight200.35 g/mol
Exact Mass200.12
IUPAC NameS-butyl cyclohexanecarbothioate
SMILESCCCCSC(=O)C1CCCCC1
InChIInChI=1S/C11H20OS/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h10H,2-9H2,1H3
InChIKeySZQKLCIOBZAITF-UHFFFAOYSA-N
XLogP3.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 53.63
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'}

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Frequently Asked Questions

What is the IUPAC name of S-butyl cyclohexanecarbothioate?
The IUPAC name of S-butyl cyclohexanecarbothioate (CID 10013039) is S-butyl cyclohexanecarbothioate.
What is the SMILES notation for S-butyl cyclohexanecarbothioate?
The canonical SMILES for S-butyl cyclohexanecarbothioate is CCCCSC(=O)C1CCCCC1.
What is the InChIKey of S-butyl cyclohexanecarbothioate?
The InChIKey is SZQKLCIOBZAITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20OS/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h10H,2-9H2,1H3.
What are the key properties of S-butyl cyclohexanecarbothioate?
S-butyl cyclohexanecarbothioate has a molecular weight of 200.35 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-butyl cyclohexanecarbothioate is sourced from PubChem (CID 10013039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).