1-methylsulfanyl-2-prop-1-ynylcyclohexene

C10H14S — CID 12717983

IUPAC1-methylsulfanyl-2-prop-1-ynylcyclohexene
SMILESCC#CC1=C(SC)CCCC1
InChIInChI=1S/C10H14S/c1-3-6-9-7-4-5-8-10(9)11-2/h4-5,7-8H2,1-2H3
InChIKeyBTDIUTDRROAGSR-UHFFFAOYSA-N
MW166.29 g/mol
LogP3.20
Rot. Bonds1

About 1-methylsulfanyl-2-prop-1-ynylcyclohexene

1-methylsulfanyl-2-prop-1-ynylcyclohexene (PubChem CID 12717983) has the molecular formula C10H14S and a molecular weight of 166.29 g/mol. Its IUPAC name is 1-methylsulfanyl-2-prop-1-ynylcyclohexene.

Molecular Properties

Compound Name1-methylsulfanyl-2-prop-1-ynylcyclohexene
PubChem CID12717983
Molecular FormulaC10H14S
Molecular Weight166.29 g/mol
Exact Mass166.08
IUPAC Name1-methylsulfanyl-2-prop-1-ynylcyclohexene
SMILESCC#CC1=C(SC)CCCC1
InChIInChI=1S/C10H14S/c1-3-6-9-7-4-5-8-10(9)11-2/h4-5,7-8H2,1-2H3
InChIKeyBTDIUTDRROAGSR-UHFFFAOYSA-N
XLogP3.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.29
LogP ≤ 53.20
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-methylsulfanyl-2-prop-1-ynylcyclohexene?
The IUPAC name of 1-methylsulfanyl-2-prop-1-ynylcyclohexene (CID 12717983) is 1-methylsulfanyl-2-prop-1-ynylcyclohexene.
What is the SMILES notation for 1-methylsulfanyl-2-prop-1-ynylcyclohexene?
The canonical SMILES for 1-methylsulfanyl-2-prop-1-ynylcyclohexene is CC#CC1=C(SC)CCCC1.
What is the InChIKey of 1-methylsulfanyl-2-prop-1-ynylcyclohexene?
The InChIKey is BTDIUTDRROAGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14S/c1-3-6-9-7-4-5-8-10(9)11-2/h4-5,7-8H2,1-2H3.
What are the key properties of 1-methylsulfanyl-2-prop-1-ynylcyclohexene?
1-methylsulfanyl-2-prop-1-ynylcyclohexene has a molecular weight of 166.29 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanyl-2-prop-1-ynylcyclohexene is sourced from PubChem (CID 12717983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).