2-methylcyclohexene-1-sulfinic acid

C7H12O2S — CID 123926848

IUPAC2-methylcyclohexene-1-sulfinic acid
SMILESCC1=C(S(=O)O)CCCC1
InChIInChI=1S/C7H12O2S/c1-6-4-2-3-5-7(6)10(8)9/h2-5H2,1H3,(H,8,9)
InChIKeyLFPBIDWXOGKJBD-UHFFFAOYSA-N
MW160.24 g/mol
LogP2.06
Rot. Bonds1

About 2-methylcyclohexene-1-sulfinic acid

2-methylcyclohexene-1-sulfinic acid (PubChem CID 123926848) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is 2-methylcyclohexene-1-sulfinic acid.

Molecular Properties

Compound Name2-methylcyclohexene-1-sulfinic acid
PubChem CID123926848
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC Name2-methylcyclohexene-1-sulfinic acid
SMILESCC1=C(S(=O)O)CCCC1
InChIInChI=1S/C7H12O2S/c1-6-4-2-3-5-7(6)10(8)9/h2-5H2,1H3,(H,8,9)
InChIKeyLFPBIDWXOGKJBD-UHFFFAOYSA-N
XLogP2.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 52.06
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 2-methylcyclohexene-1-sulfinic acid?
The IUPAC name of 2-methylcyclohexene-1-sulfinic acid (CID 123926848) is 2-methylcyclohexene-1-sulfinic acid.
What is the SMILES notation for 2-methylcyclohexene-1-sulfinic acid?
The canonical SMILES for 2-methylcyclohexene-1-sulfinic acid is CC1=C(S(=O)O)CCCC1.
What is the InChIKey of 2-methylcyclohexene-1-sulfinic acid?
The InChIKey is LFPBIDWXOGKJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S/c1-6-4-2-3-5-7(6)10(8)9/h2-5H2,1H3,(H,8,9).
What are the key properties of 2-methylcyclohexene-1-sulfinic acid?
2-methylcyclohexene-1-sulfinic acid has a molecular weight of 160.24 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylcyclohexene-1-sulfinic acid is sourced from PubChem (CID 123926848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).