3-methylsulfanylcyclohexene

C7H12S — CID 13244647

IUPAC3-methylsulfanylcyclohexene
SMILESCSC1C=CCCC1
InChIInChI=1S/C7H12S/c1-8-7-5-3-2-4-6-7/h3,5,7H,2,4,6H2,1H3
InChIKeyGEBPBCHGSBJMFB-UHFFFAOYSA-N
MW128.24 g/mol
LogP2.46
Rot. Bonds1

About 3-methylsulfanylcyclohexene

3-methylsulfanylcyclohexene (PubChem CID 13244647) has the molecular formula C7H12S and a molecular weight of 128.24 g/mol. Its IUPAC name is 3-methylsulfanylcyclohexene.

Molecular Properties

Compound Name3-methylsulfanylcyclohexene
PubChem CID13244647
Molecular FormulaC7H12S
Molecular Weight128.24 g/mol
Exact Mass128.07
IUPAC Name3-methylsulfanylcyclohexene
SMILESCSC1C=CCCC1
InChIInChI=1S/C7H12S/c1-8-7-5-3-2-4-6-7/h3,5,7H,2,4,6H2,1H3
InChIKeyGEBPBCHGSBJMFB-UHFFFAOYSA-N
XLogP2.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.24
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanylcyclohexene?
The IUPAC name of 3-methylsulfanylcyclohexene (CID 13244647) is 3-methylsulfanylcyclohexene.
What is the SMILES notation for 3-methylsulfanylcyclohexene?
The canonical SMILES for 3-methylsulfanylcyclohexene is CSC1C=CCCC1.
What is the InChIKey of 3-methylsulfanylcyclohexene?
The InChIKey is GEBPBCHGSBJMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12S/c1-8-7-5-3-2-4-6-7/h3,5,7H,2,4,6H2,1H3.
What are the key properties of 3-methylsulfanylcyclohexene?
3-methylsulfanylcyclohexene has a molecular weight of 128.24 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanylcyclohexene is sourced from PubChem (CID 13244647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).