4-cyclohexylbutane-1-sulfinate

C10H19O2S- — CID 57254426

IUPAC4-cyclohexylbutane-1-sulfinate
SMILESO=S([O-])CCCCC1CCCCC1
InChIInChI=1S/C10H20O2S/c11-13(12)9-5-4-8-10-6-2-1-3-7-10/h10H,1-9H2,(H,11,12)/p-1
InChIKeySCWPSKAJRTVLIO-UHFFFAOYSA-M
MW203.33 g/mol
LogP2.62
Rot. Bonds5

About 4-cyclohexylbutane-1-sulfinate

4-cyclohexylbutane-1-sulfinate (PubChem CID 57254426) has the molecular formula C10H19O2S- and a molecular weight of 203.33 g/mol. Its IUPAC name is 4-cyclohexylbutane-1-sulfinate.

Molecular Properties

Compound Name4-cyclohexylbutane-1-sulfinate
PubChem CID57254426
Molecular FormulaC10H19O2S-
Molecular Weight203.33 g/mol
Exact Mass203.11
IUPAC Name4-cyclohexylbutane-1-sulfinate
SMILESO=S([O-])CCCCC1CCCCC1
InChIInChI=1S/C10H20O2S/c11-13(12)9-5-4-8-10-6-2-1-3-7-10/h10H,1-9H2,(H,11,12)/p-1
InChIKeySCWPSKAJRTVLIO-UHFFFAOYSA-M
XLogP2.62
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.33
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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cyclohexylmethanesulfinate
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1-(cyclohexylmethyl)-4-(4-cyclopropylbutyl)cyclohexane
CID 168781110
2-cyclohexylethanesulfinyl chloride
CID 165453642
hydrogen sulfite;octylcyclobutane
CID 146190362
4-cycloheptylbutan-1-ol
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5-cyclobutylpentylcyclobutane
CID 173228999
sodium 5-cyclohexylpentanoate
CID 101013497

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexylbutane-1-sulfinate?
The IUPAC name of 4-cyclohexylbutane-1-sulfinate (CID 57254426) is 4-cyclohexylbutane-1-sulfinate.
What is the SMILES notation for 4-cyclohexylbutane-1-sulfinate?
The canonical SMILES for 4-cyclohexylbutane-1-sulfinate is O=S([O-])CCCCC1CCCCC1.
What is the InChIKey of 4-cyclohexylbutane-1-sulfinate?
The InChIKey is SCWPSKAJRTVLIO-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H20O2S/c11-13(12)9-5-4-8-10-6-2-1-3-7-10/h10H,1-9H2,(H,11,12)/p-1.
What are the key properties of 4-cyclohexylbutane-1-sulfinate?
4-cyclohexylbutane-1-sulfinate has a molecular weight of 203.33 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexylbutane-1-sulfinate is sourced from PubChem (CID 57254426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).