S-methyl cyclohexanecarbothioate

C8H14OS — CID 557954

IUPACS-methyl cyclohexanecarbothioate
SMILESCSC(=O)C1CCCCC1
InChIInChI=1S/C8H14OS/c1-10-8(9)7-5-3-2-4-6-7/h7H,2-6H2,1H3
InChIKeyHOLMUCQSIURQIB-UHFFFAOYSA-N
MW158.27 g/mol
LogP2.46
Rot. Bonds1

About S-methyl cyclohexanecarbothioate

S-methyl cyclohexanecarbothioate (PubChem CID 557954) has the molecular formula C8H14OS and a molecular weight of 158.27 g/mol. Its IUPAC name is S-methyl cyclohexanecarbothioate.

Molecular Properties

Compound NameS-methyl cyclohexanecarbothioate
PubChem CID557954
Molecular FormulaC8H14OS
Molecular Weight158.27 g/mol
Exact Mass158.08
IUPAC NameS-methyl cyclohexanecarbothioate
SMILESCSC(=O)C1CCCCC1
InChIInChI=1S/C8H14OS/c1-10-8(9)7-5-3-2-4-6-7/h7H,2-6H2,1H3
InChIKeyHOLMUCQSIURQIB-UHFFFAOYSA-N
XLogP2.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.27
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-methyl cyclohexanecarbothioate?
The IUPAC name of S-methyl cyclohexanecarbothioate (CID 557954) is S-methyl cyclohexanecarbothioate.
What is the SMILES notation for S-methyl cyclohexanecarbothioate?
The canonical SMILES for S-methyl cyclohexanecarbothioate is CSC(=O)C1CCCCC1.
What is the InChIKey of S-methyl cyclohexanecarbothioate?
The InChIKey is HOLMUCQSIURQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14OS/c1-10-8(9)7-5-3-2-4-6-7/h7H,2-6H2,1H3.
What are the key properties of S-methyl cyclohexanecarbothioate?
S-methyl cyclohexanecarbothioate has a molecular weight of 158.27 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl cyclohexanecarbothioate is sourced from PubChem (CID 557954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).