S-methyl cyclopentanecarbothioate

C7H12OS — CID 87937935

IUPACS-methyl cyclopentanecarbothioate
SMILESCSC(=O)C1CCCC1
InChIInChI=1S/C7H12OS/c1-9-7(8)6-4-2-3-5-6/h6H,2-5H2,1H3
InChIKeyZAQZMBIXUGNOPC-UHFFFAOYSA-N
MW144.24 g/mol
LogP2.07
Rot. Bonds1

About S-methyl cyclopentanecarbothioate

S-methyl cyclopentanecarbothioate (PubChem CID 87937935) has the molecular formula C7H12OS and a molecular weight of 144.24 g/mol. Its IUPAC name is S-methyl cyclopentanecarbothioate.

Molecular Properties

Compound NameS-methyl cyclopentanecarbothioate
PubChem CID87937935
Molecular FormulaC7H12OS
Molecular Weight144.24 g/mol
Exact Mass144.06
IUPAC NameS-methyl cyclopentanecarbothioate
SMILESCSC(=O)C1CCCC1
InChIInChI=1S/C7H12OS/c1-9-7(8)6-4-2-3-5-6/h6H,2-5H2,1H3
InChIKeyZAQZMBIXUGNOPC-UHFFFAOYSA-N
XLogP2.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.24
LogP ≤ 52.07
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 cyclopentanecarbothioate?
The IUPAC name of S-methyl cyclopentanecarbothioate (CID 87937935) is S-methyl cyclopentanecarbothioate.
What is the SMILES notation for S-methyl cyclopentanecarbothioate?
The canonical SMILES for S-methyl cyclopentanecarbothioate is CSC(=O)C1CCCC1.
What is the InChIKey of S-methyl cyclopentanecarbothioate?
The InChIKey is ZAQZMBIXUGNOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12OS/c1-9-7(8)6-4-2-3-5-6/h6H,2-5H2,1H3.
What are the key properties of S-methyl cyclopentanecarbothioate?
S-methyl cyclopentanecarbothioate has a molecular weight of 144.24 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl cyclopentanecarbothioate is sourced from PubChem (CID 87937935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).