cyclohexylsulfanylmethanethioate

C7H11OS2- — CID 18471929

IUPACcyclohexylsulfanylmethanethioate
SMILESO=C([S-])SC1CCCCC1
InChIInChI=1S/C7H12OS2/c8-7(9)10-6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)/p-1
InChIKeyGXFJITFORUUMHX-UHFFFAOYSA-M
MW175.30 g/mol
LogP2.72
Rot. Bonds1

About cyclohexylsulfanylmethanethioate

cyclohexylsulfanylmethanethioate (PubChem CID 18471929) has the molecular formula C7H11OS2- and a molecular weight of 175.30 g/mol. Its IUPAC name is cyclohexylsulfanylmethanethioate.

Molecular Properties

Compound Namecyclohexylsulfanylmethanethioate
PubChem CID18471929
Molecular FormulaC7H11OS2-
Molecular Weight175.30 g/mol
Exact Mass175.03
IUPAC Namecyclohexylsulfanylmethanethioate
SMILESO=C([S-])SC1CCCCC1
InChIInChI=1S/C7H12OS2/c8-7(9)10-6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)/p-1
InChIKeyGXFJITFORUUMHX-UHFFFAOYSA-M
XLogP2.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.30
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexylsulfanylmethanethioate?
The IUPAC name of cyclohexylsulfanylmethanethioate (CID 18471929) is cyclohexylsulfanylmethanethioate.
What is the SMILES notation for cyclohexylsulfanylmethanethioate?
The canonical SMILES for cyclohexylsulfanylmethanethioate is O=C([S-])SC1CCCCC1.
What is the InChIKey of cyclohexylsulfanylmethanethioate?
The InChIKey is GXFJITFORUUMHX-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H12OS2/c8-7(9)10-6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)/p-1.
What are the key properties of cyclohexylsulfanylmethanethioate?
cyclohexylsulfanylmethanethioate has a molecular weight of 175.30 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylsulfanylmethanethioate is sourced from PubChem (CID 18471929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).