2-(6-methylcyclohex-3-en-1-yl)sulfanylcyclohexa-1,5-diene-1-sulfinate

C13H17O2S2- — CID 149328429

IUPAC2-(6-methylcyclohex-3-en-1-yl)sulfanylcyclohexa-1,5-diene-1-sulfinate
SMILESCC1CC=CCC1SC1=C(S(=O)[O-])C=CCC1
InChIInChI=1S/C13H18O2S2/c1-10-6-2-3-7-11(10)16-12-8-4-5-9-13(12)17(14)15/h2-3,5,9-11H,4,6-8H2,1H3,(H,14,15)/p-1
InChIKeyVGNONQHKQGIPPJ-UHFFFAOYSA-M
MW269.41 g/mol
LogP3.52
Rot. Bonds3

About 2-(6-methylcyclohex-3-en-1-yl)sulfanylcyclohexa-1,5-diene-1-sulfinate

2-(6-methylcyclohex-3-en-1-yl)sulfanylcyclohexa-1,5-diene-1-sulfinate (PubChem CID 149328429) has the molecular formula C13H17O2S2- and a molecular weight of 269.41 g/mol. Its IUPAC name is 2-(6-methylcyclohex-3-en-1-yl)sulfanylcyclohexa-1,5-diene-1-sulfinate.

Molecular Properties

Compound Name2-(6-methylcyclohex-3-en-1-yl)sulfanylcyclohexa-1,5-diene-1-sulfinate
PubChem CID149328429
Molecular FormulaC13H17O2S2-
Molecular Weight269.41 g/mol
Exact Mass269.07
IUPAC Name2-(6-methylcyclohex-3-en-1-yl)sulfanylcyclohexa-1,5-diene-1-sulfinate
SMILESCC1CC=CCC1SC1=C(S(=O)[O-])C=CCC1
InChIInChI=1S/C13H18O2S2/c1-10-6-2-3-7-11(10)16-12-8-4-5-9-13(12)17(14)15/h2-3,5,9-11H,4,6-8H2,1H3,(H,14,15)/p-1
InChIKeyVGNONQHKQGIPPJ-UHFFFAOYSA-M
XLogP3.52
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-(6-methylcyclohex-3-en-1-yl)sulfanylcyclohexa-1,5-diene-1-sulfinate?
The IUPAC name of 2-(6-methylcyclohex-3-en-1-yl)sulfanylcyclohexa-1,5-diene-1-sulfinate (CID 149328429) is 2-(6-methylcyclohex-3-en-1-yl)sulfanylcyclohexa-1,5-diene-1-sulfinate.
What is the SMILES notation for 2-(6-methylcyclohex-3-en-1-yl)sulfanylcyclohexa-1,5-diene-1-sulfinate?
The canonical SMILES for 2-(6-methylcyclohex-3-en-1-yl)sulfanylcyclohexa-1,5-diene-1-sulfinate is CC1CC=CCC1SC1=C(S(=O)[O-])C=CCC1.
What is the InChIKey of 2-(6-methylcyclohex-3-en-1-yl)sulfanylcyclohexa-1,5-diene-1-sulfinate?
The InChIKey is VGNONQHKQGIPPJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H18O2S2/c1-10-6-2-3-7-11(10)16-12-8-4-5-9-13(12)17(14)15/h2-3,5,9-11H,4,6-8H2,1H3,(H,14,15)/p-1.
What are the key properties of 2-(6-methylcyclohex-3-en-1-yl)sulfanylcyclohexa-1,5-diene-1-sulfinate?
2-(6-methylcyclohex-3-en-1-yl)sulfanylcyclohexa-1,5-diene-1-sulfinate has a molecular weight of 269.41 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methylcyclohex-3-en-1-yl)sulfanylcyclohexa-1,5-diene-1-sulfinate is sourced from PubChem (CID 149328429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).