ethane;1-methyl-2-methylsulfanylcyclohexene;prop-1-yne

C13H24S — CID 144580043

IUPACethane;1-methyl-2-methylsulfanylcyclohexene;prop-1-yne
SMILESC#CC.CC.CSC1=C(C)CCCC1
InChIInChI=1S/C8H14S.C3H4.C2H6/c1-7-5-3-4-6-8(7)9-2;1-3-2;1-2/h3-6H2,1-2H3;1H,2H3;1-2H3
InChIKeyDAMQPFYQLQCFFW-UHFFFAOYSA-N
MW212.40 g/mol
LogP4.86
Rot. Bonds1

About ethane;1-methyl-2-methylsulfanylcyclohexene;prop-1-yne

ethane;1-methyl-2-methylsulfanylcyclohexene;prop-1-yne (PubChem CID 144580043) has the molecular formula C13H24S and a molecular weight of 212.40 g/mol. Its IUPAC name is ethane;1-methyl-2-methylsulfanylcyclohexene;prop-1-yne.

Molecular Properties

Compound Nameethane;1-methyl-2-methylsulfanylcyclohexene;prop-1-yne
PubChem CID144580043
Molecular FormulaC13H24S
Molecular Weight212.40 g/mol
Exact Mass212.16
IUPAC Nameethane;1-methyl-2-methylsulfanylcyclohexene;prop-1-yne
SMILESC#CC.CC.CSC1=C(C)CCCC1
InChIInChI=1S/C8H14S.C3H4.C2H6/c1-7-5-3-4-6-8(7)9-2;1-3-2;1-2/h3-6H2,1-2H3;1H,2H3;1-2H3
InChIKeyDAMQPFYQLQCFFW-UHFFFAOYSA-N
XLogP4.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.40
LogP ≤ 54.86
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 ethane;1-methyl-2-methylsulfanylcyclohexene;prop-1-yne?
The IUPAC name of ethane;1-methyl-2-methylsulfanylcyclohexene;prop-1-yne (CID 144580043) is ethane;1-methyl-2-methylsulfanylcyclohexene;prop-1-yne.
What is the SMILES notation for ethane;1-methyl-2-methylsulfanylcyclohexene;prop-1-yne?
The canonical SMILES for ethane;1-methyl-2-methylsulfanylcyclohexene;prop-1-yne is C#CC.CC.CSC1=C(C)CCCC1.
What is the InChIKey of ethane;1-methyl-2-methylsulfanylcyclohexene;prop-1-yne?
The InChIKey is DAMQPFYQLQCFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14S.C3H4.C2H6/c1-7-5-3-4-6-8(7)9-2;1-3-2;1-2/h3-6H2,1-2H3;1H,2H3;1-2H3.
What are the key properties of ethane;1-methyl-2-methylsulfanylcyclohexene;prop-1-yne?
ethane;1-methyl-2-methylsulfanylcyclohexene;prop-1-yne has a molecular weight of 212.40 g/mol, XLogP of 4.86, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-2-methylsulfanylcyclohexene;prop-1-yne is sourced from PubChem (CID 144580043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).