1-methylsulfanylcyclohexene

C7H12S — CID 5325878

IUPAC1-methylsulfanylcyclohexene
SMILESCSC1=CCCCC1
InChIInChI=1S/C7H12S/c1-8-7-5-3-2-4-6-7/h5H,2-4,6H2,1H3
InChIKeyHNJZXUIBVXBJFK-UHFFFAOYSA-N
MW128.24 g/mol
LogP2.81
Rot. Bonds1

About 1-methylsulfanylcyclohexene

1-methylsulfanylcyclohexene (PubChem CID 5325878) has the molecular formula C7H12S and a molecular weight of 128.24 g/mol. Its IUPAC name is 1-methylsulfanylcyclohexene.

Molecular Properties

Compound Name1-methylsulfanylcyclohexene
PubChem CID5325878
Molecular FormulaC7H12S
Molecular Weight128.24 g/mol
Exact Mass128.07
IUPAC Name1-methylsulfanylcyclohexene
SMILESCSC1=CCCCC1
InChIInChI=1S/C7H12S/c1-8-7-5-3-2-4-6-7/h5H,2-4,6H2,1H3
InChIKeyHNJZXUIBVXBJFK-UHFFFAOYSA-N
XLogP2.81
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 ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanylcyclohexene?
The IUPAC name of 1-methylsulfanylcyclohexene (CID 5325878) is 1-methylsulfanylcyclohexene.
What is the SMILES notation for 1-methylsulfanylcyclohexene?
The canonical SMILES for 1-methylsulfanylcyclohexene is CSC1=CCCCC1.
What is the InChIKey of 1-methylsulfanylcyclohexene?
The InChIKey is HNJZXUIBVXBJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12S/c1-8-7-5-3-2-4-6-7/h5H,2-4,6H2,1H3.
What are the key properties of 1-methylsulfanylcyclohexene?
1-methylsulfanylcyclohexene has a molecular weight of 128.24 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanylcyclohexene is sourced from PubChem (CID 5325878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).