4-methylcyclohex-2-ene-1-sulfinate

C7H11O2S- — CID 13198765

IUPAC4-methylcyclohex-2-ene-1-sulfinate
SMILESCC1C=CC(S(=O)[O-])CC1
InChIInChI=1S/C7H12O2S/c1-6-2-4-7(5-3-6)10(8)9/h2,4,6-7H,3,5H2,1H3,(H,8,9)/p-1
InChIKeyKXENCKAOQDBUNR-UHFFFAOYSA-M
MW159.23 g/mol
LogP1.22
Rot. Bonds1

About 4-methylcyclohex-2-ene-1-sulfinate

4-methylcyclohex-2-ene-1-sulfinate (PubChem CID 13198765) has the molecular formula C7H11O2S- and a molecular weight of 159.23 g/mol. Its IUPAC name is 4-methylcyclohex-2-ene-1-sulfinate.

Molecular Properties

Compound Name4-methylcyclohex-2-ene-1-sulfinate
PubChem CID13198765
Molecular FormulaC7H11O2S-
Molecular Weight159.23 g/mol
Exact Mass159.05
IUPAC Name4-methylcyclohex-2-ene-1-sulfinate
SMILESCC1C=CC(S(=O)[O-])CC1
InChIInChI=1S/C7H12O2S/c1-6-2-4-7(5-3-6)10(8)9/h2,4,6-7H,3,5H2,1H3,(H,8,9)/p-1
InChIKeyKXENCKAOQDBUNR-UHFFFAOYSA-M
XLogP1.22
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylcyclohex-2-ene-1-sulfinate?
The IUPAC name of 4-methylcyclohex-2-ene-1-sulfinate (CID 13198765) is 4-methylcyclohex-2-ene-1-sulfinate.
What is the SMILES notation for 4-methylcyclohex-2-ene-1-sulfinate?
The canonical SMILES for 4-methylcyclohex-2-ene-1-sulfinate is CC1C=CC(S(=O)[O-])CC1.
What is the InChIKey of 4-methylcyclohex-2-ene-1-sulfinate?
The InChIKey is KXENCKAOQDBUNR-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H12O2S/c1-6-2-4-7(5-3-6)10(8)9/h2,4,6-7H,3,5H2,1H3,(H,8,9)/p-1.
What are the key properties of 4-methylcyclohex-2-ene-1-sulfinate?
4-methylcyclohex-2-ene-1-sulfinate has a molecular weight of 159.23 g/mol, XLogP of 1.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylcyclohex-2-ene-1-sulfinate is sourced from PubChem (CID 13198765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).