cyclohex-2-en-1-ylsulfanylmethylbenzene

C13H16S — CID 13380558

IUPACcyclohex-2-en-1-ylsulfanylmethylbenzene
SMILESC1=CC(SCc2ccccc2)CCC1
InChIInChI=1S/C13H16S/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13/h1,3-5,7-9,13H,2,6,10-11H2
InChIKeyGQFPMJVCNAATDG-UHFFFAOYSA-N
MW204.34 g/mol
LogP4.03
Rot. Bonds3

About cyclohex-2-en-1-ylsulfanylmethylbenzene

cyclohex-2-en-1-ylsulfanylmethylbenzene (PubChem CID 13380558) has the molecular formula C13H16S and a molecular weight of 204.34 g/mol. Its IUPAC name is cyclohex-2-en-1-ylsulfanylmethylbenzene.

Molecular Properties

Compound Namecyclohex-2-en-1-ylsulfanylmethylbenzene
PubChem CID13380558
Molecular FormulaC13H16S
Molecular Weight204.34 g/mol
Exact Mass204.10
IUPAC Namecyclohex-2-en-1-ylsulfanylmethylbenzene
SMILESC1=CC(SCc2ccccc2)CCC1
InChIInChI=1S/C13H16S/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13/h1,3-5,7-9,13H,2,6,10-11H2
InChIKeyGQFPMJVCNAATDG-UHFFFAOYSA-N
XLogP4.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.34
LogP ≤ 54.03
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 cyclohex-2-en-1-ylsulfanylmethylbenzene?
The IUPAC name of cyclohex-2-en-1-ylsulfanylmethylbenzene (CID 13380558) is cyclohex-2-en-1-ylsulfanylmethylbenzene.
What is the SMILES notation for cyclohex-2-en-1-ylsulfanylmethylbenzene?
The canonical SMILES for cyclohex-2-en-1-ylsulfanylmethylbenzene is C1=CC(SCc2ccccc2)CCC1.
What is the InChIKey of cyclohex-2-en-1-ylsulfanylmethylbenzene?
The InChIKey is GQFPMJVCNAATDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16S/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13/h1,3-5,7-9,13H,2,6,10-11H2.
What are the key properties of cyclohex-2-en-1-ylsulfanylmethylbenzene?
cyclohex-2-en-1-ylsulfanylmethylbenzene has a molecular weight of 204.34 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohex-2-en-1-ylsulfanylmethylbenzene is sourced from PubChem (CID 13380558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).