cyclohexanecarbothioic S-acid

C7H12OS — CID 4713087

IUPACcyclohexanecarbothioic S-acid
SMILESO=C(S)C1CCCCC1
InChIInChI=1S/C7H12OS/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)
InChIKeyLQFDPYJSONNAFO-UHFFFAOYSA-N
MW144.24 g/mol
LogP2.02
Rot. Bonds1

About cyclohexanecarbothioic S-acid

cyclohexanecarbothioic S-acid (PubChem CID 4713087) has the molecular formula C7H12OS and a molecular weight of 144.24 g/mol. Its IUPAC name is cyclohexanecarbothioic S-acid.

Molecular Properties

Compound Namecyclohexanecarbothioic S-acid
PubChem CID4713087
Molecular FormulaC7H12OS
Molecular Weight144.24 g/mol
Exact Mass144.06
IUPAC Namecyclohexanecarbothioic S-acid
SMILESO=C(S)C1CCCCC1
InChIInChI=1S/C7H12OS/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)
InChIKeyLQFDPYJSONNAFO-UHFFFAOYSA-N
XLogP2.02
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.24
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexanecarbothioic S-acid?
The IUPAC name of cyclohexanecarbothioic S-acid (CID 4713087) is cyclohexanecarbothioic S-acid.
What is the SMILES notation for cyclohexanecarbothioic S-acid?
The canonical SMILES for cyclohexanecarbothioic S-acid is O=C(S)C1CCCCC1.
What is the InChIKey of cyclohexanecarbothioic S-acid?
The InChIKey is LQFDPYJSONNAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12OS/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9).
What are the key properties of cyclohexanecarbothioic S-acid?
cyclohexanecarbothioic S-acid has a molecular weight of 144.24 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanecarbothioic S-acid is sourced from PubChem (CID 4713087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).