cyclohexylsulfanylformic acid

C7H12O2S — CID 57292109

IUPACcyclohexylsulfanylformic acid
SMILESO=C(O)SC1CCCCC1
InChIInChI=1S/C7H12O2S/c8-7(9)10-6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)
InChIKeyYFKCZOQHBFZRFH-UHFFFAOYSA-N
MW160.24 g/mol
LogP2.73
Rot. Bonds1

About cyclohexylsulfanylformic acid

cyclohexylsulfanylformic acid (PubChem CID 57292109) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is cyclohexylsulfanylformic acid.

Molecular Properties

Compound Namecyclohexylsulfanylformic acid
PubChem CID57292109
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC Namecyclohexylsulfanylformic acid
SMILESO=C(O)SC1CCCCC1
InChIInChI=1S/C7H12O2S/c8-7(9)10-6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)
InChIKeyYFKCZOQHBFZRFH-UHFFFAOYSA-N
XLogP2.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 52.73
H-Bond Donors ≤ 51
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 cyclohexylsulfanylformic acid?
The IUPAC name of cyclohexylsulfanylformic acid (CID 57292109) is cyclohexylsulfanylformic acid.
What is the SMILES notation for cyclohexylsulfanylformic acid?
The canonical SMILES for cyclohexylsulfanylformic acid is O=C(O)SC1CCCCC1.
What is the InChIKey of cyclohexylsulfanylformic acid?
The InChIKey is YFKCZOQHBFZRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S/c8-7(9)10-6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9).
What are the key properties of cyclohexylsulfanylformic acid?
cyclohexylsulfanylformic acid has a molecular weight of 160.24 g/mol, XLogP of 2.73, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylsulfanylformic acid is sourced from PubChem (CID 57292109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).