1-cyclohexylethanesulfinic acid

C8H16O2S — CID 67735332

IUPAC1-cyclohexylethanesulfinic acid
SMILESCC(C1CCCCC1)S(=O)O
InChIInChI=1S/C8H16O2S/c1-7(11(9)10)8-5-3-2-4-6-8/h7-8H,2-6H2,1H3,(H,9,10)
InChIKeyLSUSWYIEBJNNRH-UHFFFAOYSA-N
MW176.28 g/mol
LogP2.18
Rot. Bonds2

About 1-cyclohexylethanesulfinic acid

1-cyclohexylethanesulfinic acid (PubChem CID 67735332) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is 1-cyclohexylethanesulfinic acid.

Molecular Properties

Compound Name1-cyclohexylethanesulfinic acid
PubChem CID67735332
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC Name1-cyclohexylethanesulfinic acid
SMILESCC(C1CCCCC1)S(=O)O
InChIInChI=1S/C8H16O2S/c1-7(11(9)10)8-5-3-2-4-6-8/h7-8H,2-6H2,1H3,(H,9,10)
InChIKeyLSUSWYIEBJNNRH-UHFFFAOYSA-N
XLogP2.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-deuteriopropan-2-ylcyclohexane
CID 153320252
methane;propan-2-ylcyclotetradecane
CID 159882779
1-cyclopentylethylcyclohexane
CID 57034702
1-cycloheptylpropane-1,2-diol
CID 103452573
3-cyclododecylbutan-2-ol
CID 10444334
3-cyclobutylbutan-2-ol
CID 54399039
ethane;methane;propan-2-ylcyclohexane
CID 169430642
2-cyclohexylpropanoyl chloride
CID 3016042
2-cyclohexyl-4-methylpentan-3-one
CID 14086898
2-cyclohexyl-N-methylpropanehydrazide
CID 116845848
(2R,3R)-3-cyclohexyl-3-hydroxy-N,N,2-trimethylpropanamide
CID 14930114
3-cyclohexyl-2-methylbutane-2-sulfinamide
CID 89464801

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexylethanesulfinic acid?
The IUPAC name of 1-cyclohexylethanesulfinic acid (CID 67735332) is 1-cyclohexylethanesulfinic acid.
What is the SMILES notation for 1-cyclohexylethanesulfinic acid?
The canonical SMILES for 1-cyclohexylethanesulfinic acid is CC(C1CCCCC1)S(=O)O.
What is the InChIKey of 1-cyclohexylethanesulfinic acid?
The InChIKey is LSUSWYIEBJNNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S/c1-7(11(9)10)8-5-3-2-4-6-8/h7-8H,2-6H2,1H3,(H,9,10).
What are the key properties of 1-cyclohexylethanesulfinic acid?
1-cyclohexylethanesulfinic acid has a molecular weight of 176.28 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexylethanesulfinic acid is sourced from PubChem (CID 67735332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).