1-(2-methylsulfanylethynyl)cyclohexene

C9H12S — CID 44720569

IUPAC1-(2-methylsulfanylethynyl)cyclohexene
SMILESCSC#CC1=CCCCC1
InChIInChI=1S/C9H12S/c1-10-8-7-9-5-3-2-4-6-9/h5H,2-4,6H2,1H3
InChIKeyHNPKLVWPHGCROU-UHFFFAOYSA-N
MW152.26 g/mol
LogP2.81
Rot. Bonds

About 1-(2-methylsulfanylethynyl)cyclohexene

1-(2-methylsulfanylethynyl)cyclohexene (PubChem CID 44720569) has the molecular formula C9H12S and a molecular weight of 152.26 g/mol. Its IUPAC name is 1-(2-methylsulfanylethynyl)cyclohexene.

Molecular Properties

Compound Name1-(2-methylsulfanylethynyl)cyclohexene
PubChem CID44720569
Molecular FormulaC9H12S
Molecular Weight152.26 g/mol
Exact Mass152.07
IUPAC Name1-(2-methylsulfanylethynyl)cyclohexene
SMILESCSC#CC1=CCCCC1
InChIInChI=1S/C9H12S/c1-10-8-7-9-5-3-2-4-6-9/h5H,2-4,6H2,1H3
InChIKeyHNPKLVWPHGCROU-UHFFFAOYSA-N
XLogP2.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.26
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfanylethynyl)cyclohexene?
The IUPAC name of 1-(2-methylsulfanylethynyl)cyclohexene (CID 44720569) is 1-(2-methylsulfanylethynyl)cyclohexene.
What is the SMILES notation for 1-(2-methylsulfanylethynyl)cyclohexene?
The canonical SMILES for 1-(2-methylsulfanylethynyl)cyclohexene is CSC#CC1=CCCCC1.
What is the InChIKey of 1-(2-methylsulfanylethynyl)cyclohexene?
The InChIKey is HNPKLVWPHGCROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12S/c1-10-8-7-9-5-3-2-4-6-9/h5H,2-4,6H2,1H3.
What are the key properties of 1-(2-methylsulfanylethynyl)cyclohexene?
1-(2-methylsulfanylethynyl)cyclohexene has a molecular weight of 152.26 g/mol, XLogP of 2.81, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfanylethynyl)cyclohexene is sourced from PubChem (CID 44720569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).