3-methylcyclohex-3-ene-1-sulfinate

C7H11O2S- — CID 158644672

IUPAC3-methylcyclohex-3-ene-1-sulfinate
SMILESCC1=CCCC(S(=O)[O-])C1
InChIInChI=1S/C7H12O2S/c1-6-3-2-4-7(5-6)10(8)9/h3,7H,2,4-5H2,1H3,(H,8,9)/p-1
InChIKeyILWFCVXCLHYQKM-UHFFFAOYSA-M
MW159.23 g/mol
LogP1.36
Rot. Bonds1

About 3-methylcyclohex-3-ene-1-sulfinate

3-methylcyclohex-3-ene-1-sulfinate (PubChem CID 158644672) has the molecular formula C7H11O2S- and a molecular weight of 159.23 g/mol. Its IUPAC name is 3-methylcyclohex-3-ene-1-sulfinate.

Molecular Properties

Compound Name3-methylcyclohex-3-ene-1-sulfinate
PubChem CID158644672
Molecular FormulaC7H11O2S-
Molecular Weight159.23 g/mol
Exact Mass159.05
IUPAC Name3-methylcyclohex-3-ene-1-sulfinate
SMILESCC1=CCCC(S(=O)[O-])C1
InChIInChI=1S/C7H12O2S/c1-6-3-2-4-7(5-6)10(8)9/h3,7H,2,4-5H2,1H3,(H,8,9)/p-1
InChIKeyILWFCVXCLHYQKM-UHFFFAOYSA-M
XLogP1.36
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 ≤ 51.36
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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Related Compounds

Methyl 2-cyclohexylideneethanesulfinate
CID 15349029
1-(Cyclohexen-1-yl)hexane-1-sulfonic acid
CID 134925932
4-Methylcyclohex-3-ene-1-sulfonyl fluoride
CID 165460490
4-Methylcyclohex-2-ene-1-sulfinate
CID 13198765
Cyclohexen-1-ylmethanesulfinate
CID 13222764
Cyclohex-2-ene-1-sulfinate
CID 17885635
4-Methylcyclohexa-2,4-diene-1-sulfinate
CID 23332463
4-Methylcyclohex-3-ene-1-sulfonyl chloride
CID 55280023
3-Methylpent-3-ene-2-sulfinate
CID 57100255
Cyclopenten-1-ylmethanesulfinate
CID 57440962
(2E)-3,7-dimethylocta-2,6-diene-1-sulfinate
CID 59907375
Cyclohex-3-ene-1-sulfinate
CID 69649902

Frequently Asked Questions

What is the IUPAC name of 3-methylcyclohex-3-ene-1-sulfinate?
The IUPAC name of 3-methylcyclohex-3-ene-1-sulfinate (CID 158644672) is 3-methylcyclohex-3-ene-1-sulfinate.
What is the SMILES notation for 3-methylcyclohex-3-ene-1-sulfinate?
The canonical SMILES for 3-methylcyclohex-3-ene-1-sulfinate is CC1=CCCC(S(=O)[O-])C1.
What is the InChIKey of 3-methylcyclohex-3-ene-1-sulfinate?
The InChIKey is ILWFCVXCLHYQKM-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H12O2S/c1-6-3-2-4-7(5-6)10(8)9/h3,7H,2,4-5H2,1H3,(H,8,9)/p-1.
What are the key properties of 3-methylcyclohex-3-ene-1-sulfinate?
3-methylcyclohex-3-ene-1-sulfinate has a molecular weight of 159.23 g/mol, XLogP of 1.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylcyclohex-3-ene-1-sulfinate is sourced from PubChem (CID 158644672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).