1-cyclohexylideneethanesulfinic acid

C8H14O2S — CID 57251131

IUPAC1-cyclohexylideneethanesulfinic acid
SMILESCC(=C1CCCCC1)S(=O)O
InChIInChI=1S/C8H14O2S/c1-7(11(9)10)8-5-3-2-4-6-8/h2-6H2,1H3,(H,9,10)
InChIKeyRTEWPVBBVIZFEB-UHFFFAOYSA-N
MW174.26 g/mol
LogP2.45
Rot. Bonds1

About 1-cyclohexylideneethanesulfinic acid

1-cyclohexylideneethanesulfinic acid (PubChem CID 57251131) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is 1-cyclohexylideneethanesulfinic acid.

Molecular Properties

Compound Name1-cyclohexylideneethanesulfinic acid
PubChem CID57251131
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Name1-cyclohexylideneethanesulfinic acid
SMILESCC(=C1CCCCC1)S(=O)O
InChIInChI=1S/C8H14O2S/c1-7(11(9)10)8-5-3-2-4-6-8/h2-6H2,1H3,(H,9,10)
InChIKeyRTEWPVBBVIZFEB-UHFFFAOYSA-N
XLogP2.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexylideneethanesulfinic acid?
The IUPAC name of 1-cyclohexylideneethanesulfinic acid (CID 57251131) is 1-cyclohexylideneethanesulfinic acid.
What is the SMILES notation for 1-cyclohexylideneethanesulfinic acid?
The canonical SMILES for 1-cyclohexylideneethanesulfinic acid is CC(=C1CCCCC1)S(=O)O.
What is the InChIKey of 1-cyclohexylideneethanesulfinic acid?
The InChIKey is RTEWPVBBVIZFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c1-7(11(9)10)8-5-3-2-4-6-8/h2-6H2,1H3,(H,9,10).
What are the key properties of 1-cyclohexylideneethanesulfinic acid?
1-cyclohexylideneethanesulfinic acid has a molecular weight of 174.26 g/mol, XLogP of 2.45, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexylideneethanesulfinic acid is sourced from PubChem (CID 57251131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).