1-ethynylsulfanyl-2-methylcyclohexene

C9H12S — CID 138751180

IUPAC1-ethynylsulfanyl-2-methylcyclohexene
SMILESC#CSC1=C(C)CCCC1
InChIInChI=1S/C9H12S/c1-3-10-9-7-5-4-6-8(9)2/h1H,4-7H2,2H3
InChIKeyBOLXIHYPEOKCAM-UHFFFAOYSA-N
MW152.26 g/mol
LogP3.16
Rot. Bonds1

About 1-ethynylsulfanyl-2-methylcyclohexene

1-ethynylsulfanyl-2-methylcyclohexene (PubChem CID 138751180) has the molecular formula C9H12S and a molecular weight of 152.26 g/mol. Its IUPAC name is 1-ethynylsulfanyl-2-methylcyclohexene.

Molecular Properties

Compound Name1-ethynylsulfanyl-2-methylcyclohexene
PubChem CID138751180
Molecular FormulaC9H12S
Molecular Weight152.26 g/mol
Exact Mass152.07
IUPAC Name1-ethynylsulfanyl-2-methylcyclohexene
SMILESC#CSC1=C(C)CCCC1
InChIInChI=1S/C9H12S/c1-3-10-9-7-5-4-6-8(9)2/h1H,4-7H2,2H3
InChIKeyBOLXIHYPEOKCAM-UHFFFAOYSA-N
XLogP3.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.26
LogP ≤ 53.16
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-ethynylsulfanyl-2-methylcyclohexene?
The IUPAC name of 1-ethynylsulfanyl-2-methylcyclohexene (CID 138751180) is 1-ethynylsulfanyl-2-methylcyclohexene.
What is the SMILES notation for 1-ethynylsulfanyl-2-methylcyclohexene?
The canonical SMILES for 1-ethynylsulfanyl-2-methylcyclohexene is C#CSC1=C(C)CCCC1.
What is the InChIKey of 1-ethynylsulfanyl-2-methylcyclohexene?
The InChIKey is BOLXIHYPEOKCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12S/c1-3-10-9-7-5-4-6-8(9)2/h1H,4-7H2,2H3.
What are the key properties of 1-ethynylsulfanyl-2-methylcyclohexene?
1-ethynylsulfanyl-2-methylcyclohexene has a molecular weight of 152.26 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynylsulfanyl-2-methylcyclohexene is sourced from PubChem (CID 138751180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).