3,4-dimethylcyclohex-3-ene-1-sulfinate

C8H13O2S- — CID 163715987

IUPAC3,4-dimethylcyclohex-3-ene-1-sulfinate
SMILESCC1=C(C)CC(S(=O)[O-])CC1
InChIInChI=1S/C8H14O2S/c1-6-3-4-8(11(9)10)5-7(6)2/h8H,3-5H2,1-2H3,(H,9,10)/p-1
InChIKeyYTDRPTSZAXGMFJ-UHFFFAOYSA-M
MW173.26 g/mol
LogP1.75
Rot. Bonds1

About 3,4-dimethylcyclohex-3-ene-1-sulfinate

3,4-dimethylcyclohex-3-ene-1-sulfinate (PubChem CID 163715987) has the molecular formula C8H13O2S- and a molecular weight of 173.26 g/mol. Its IUPAC name is 3,4-dimethylcyclohex-3-ene-1-sulfinate.

Molecular Properties

Compound Name3,4-dimethylcyclohex-3-ene-1-sulfinate
PubChem CID163715987
Molecular FormulaC8H13O2S-
Molecular Weight173.26 g/mol
Exact Mass173.06
IUPAC Name3,4-dimethylcyclohex-3-ene-1-sulfinate
SMILESCC1=C(C)CC(S(=O)[O-])CC1
InChIInChI=1S/C8H14O2S/c1-6-3-4-8(11(9)10)5-7(6)2/h8H,3-5H2,1-2H3,(H,9,10)/p-1
InChIKeyYTDRPTSZAXGMFJ-UHFFFAOYSA-M
XLogP1.75
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
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

(E)-3-methyl-2-methylsulfonylnon-2-ene
CID 134851608
3,4-Dimethylcyclohex-3-ene-1-sulfonyl fluoride
CID 165453066
(E)-7,8-dimethylpentadec-7-ene-1-sulfinic acid
CID 89282137
2-Ethylcyclohexene-1-sulfonyl chloride
CID 141012059
4-Methylcyclohex-3-ene-1-sulfinate
CID 147940109
3-Methylcyclohex-3-ene-1-sulfinate
CID 158644672
3-Ethylcyclohex-3-ene-1-sulfinate
CID 163717574
3,4-Dimethylcyclohex-3-ene-1-sulfonamide
CID 44632259
3,4-Dimethylcyclohex-3-ene-1-sulfonyl chloride
CID 55280024
2-(Cyclohex-1-en-1-yl)ethane-1-sulfonyl chloride
CID 84676523
(1R)-3,4-dimethylcyclohex-3-ene-1-sulfonyl chloride
CID 97960500
(1S)-3,4-dimethylcyclohex-3-ene-1-sulfonyl chloride
CID 97960501

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethylcyclohex-3-ene-1-sulfinate?
The IUPAC name of 3,4-dimethylcyclohex-3-ene-1-sulfinate (CID 163715987) is 3,4-dimethylcyclohex-3-ene-1-sulfinate.
What is the SMILES notation for 3,4-dimethylcyclohex-3-ene-1-sulfinate?
The canonical SMILES for 3,4-dimethylcyclohex-3-ene-1-sulfinate is CC1=C(C)CC(S(=O)[O-])CC1.
What is the InChIKey of 3,4-dimethylcyclohex-3-ene-1-sulfinate?
The InChIKey is YTDRPTSZAXGMFJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H14O2S/c1-6-3-4-8(11(9)10)5-7(6)2/h8H,3-5H2,1-2H3,(H,9,10)/p-1.
What are the key properties of 3,4-dimethylcyclohex-3-ene-1-sulfinate?
3,4-dimethylcyclohex-3-ene-1-sulfinate has a molecular weight of 173.26 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylcyclohex-3-ene-1-sulfinate is sourced from PubChem (CID 163715987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).