3-ethylcyclohex-3-ene-1-sulfinate

C8H13O2S- — CID 163717574

IUPAC3-ethylcyclohex-3-ene-1-sulfinate
SMILESCCC1=CCCC(S(=O)[O-])C1
InChIInChI=1S/C8H14O2S/c1-2-7-4-3-5-8(6-7)11(9)10/h4,8H,2-3,5-6H2,1H3,(H,9,10)/p-1
InChIKeyZOJHGQRUPMOTNC-UHFFFAOYSA-M
MW173.26 g/mol
LogP1.75
Rot. Bonds2

About 3-ethylcyclohex-3-ene-1-sulfinate

3-ethylcyclohex-3-ene-1-sulfinate (PubChem CID 163717574) has the molecular formula C8H13O2S- and a molecular weight of 173.26 g/mol. Its IUPAC name is 3-ethylcyclohex-3-ene-1-sulfinate.

Molecular Properties

Compound Name3-ethylcyclohex-3-ene-1-sulfinate
PubChem CID163717574
Molecular FormulaC8H13O2S-
Molecular Weight173.26 g/mol
Exact Mass173.06
IUPAC Name3-ethylcyclohex-3-ene-1-sulfinate
SMILESCCC1=CCCC(S(=O)[O-])C1
InChIInChI=1S/C8H14O2S/c1-2-7-4-3-5-8(6-7)11(9)10/h4,8H,2-3,5-6H2,1H3,(H,9,10)/p-1
InChIKeyZOJHGQRUPMOTNC-UHFFFAOYSA-M
XLogP1.75
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 51.75
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
1-(Cyclopenten-1-yl)hexane-1-sulfonic acid
CID 134926050
1-(Cyclohepten-1-yl)hexane-1-sulfonic acid
CID 134994447
3,4-Dimethylcyclohex-3-ene-1-sulfonyl fluoride
CID 165453066
4-Methylcyclohex-3-ene-1-sulfonyl fluoride
CID 165460490
Cyclohexen-1-ylmethanesulfinate
CID 13222764
2-Methyl-10-methylsulfonyldec-2-ene
CID 53798966
4-Methylcyclohex-3-ene-1-sulfonyl chloride
CID 55280023
Tridec-2-ene-1-sulfinate
CID 57089248
Cyclopenten-1-ylmethanesulfinate
CID 57440962
(2E)-3,7-dimethylocta-2,6-diene-1-sulfinate
CID 59907375

Frequently Asked Questions

What is the IUPAC name of 3-ethylcyclohex-3-ene-1-sulfinate?
The IUPAC name of 3-ethylcyclohex-3-ene-1-sulfinate (CID 163717574) is 3-ethylcyclohex-3-ene-1-sulfinate.
What is the SMILES notation for 3-ethylcyclohex-3-ene-1-sulfinate?
The canonical SMILES for 3-ethylcyclohex-3-ene-1-sulfinate is CCC1=CCCC(S(=O)[O-])C1.
What is the InChIKey of 3-ethylcyclohex-3-ene-1-sulfinate?
The InChIKey is ZOJHGQRUPMOTNC-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H14O2S/c1-2-7-4-3-5-8(6-7)11(9)10/h4,8H,2-3,5-6H2,1H3,(H,9,10)/p-1.
What are the key properties of 3-ethylcyclohex-3-ene-1-sulfinate?
3-ethylcyclohex-3-ene-1-sulfinate has a molecular weight of 173.26 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylcyclohex-3-ene-1-sulfinate is sourced from PubChem (CID 163717574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).