2-(2,3-dimethyl-4-propylsulfanylbut-2-enyl)-1,1,3-trimethylcyclopropane

C15H28S — CID 123291356

IUPAC2-(2,3-dimethyl-4-propylsulfanylbut-2-enyl)-1,1,3-trimethylcyclopropane
SMILESCCCSCC(C)=C(C)CC1C(C)C1(C)C
InChIInChI=1S/C15H28S/c1-7-8-16-10-12(3)11(2)9-14-13(4)15(14,5)6/h13-14H,7-10H2,1-6H3
InChIKeyFHGGFZWOWOWXQC-UHFFFAOYSA-N
MW240.46 g/mol
LogP5.15
Rot. Bonds6

About 2-(2,3-dimethyl-4-propylsulfanylbut-2-enyl)-1,1,3-trimethylcyclopropane

2-(2,3-dimethyl-4-propylsulfanylbut-2-enyl)-1,1,3-trimethylcyclopropane (PubChem CID 123291356) has the molecular formula C15H28S and a molecular weight of 240.46 g/mol. Its IUPAC name is 2-(2,3-dimethyl-4-propylsulfanylbut-2-enyl)-1,1,3-trimethylcyclopropane.

Molecular Properties

Compound Name2-(2,3-dimethyl-4-propylsulfanylbut-2-enyl)-1,1,3-trimethylcyclopropane
PubChem CID123291356
Molecular FormulaC15H28S
Molecular Weight240.46 g/mol
Exact Mass240.19
IUPAC Name2-(2,3-dimethyl-4-propylsulfanylbut-2-enyl)-1,1,3-trimethylcyclopropane
SMILESCCCSCC(C)=C(C)CC1C(C)C1(C)C
InChIInChI=1S/C15H28S/c1-7-8-16-10-12(3)11(2)9-14-13(4)15(14,5)6/h13-14H,7-10H2,1-6H3
InChIKeyFHGGFZWOWOWXQC-UHFFFAOYSA-N
XLogP5.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500240.46
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethyl-4-propylsulfanylbut-2-enyl)-1,1,3-trimethylcyclopropane?
The IUPAC name of 2-(2,3-dimethyl-4-propylsulfanylbut-2-enyl)-1,1,3-trimethylcyclopropane (CID 123291356) is 2-(2,3-dimethyl-4-propylsulfanylbut-2-enyl)-1,1,3-trimethylcyclopropane.
What is the SMILES notation for 2-(2,3-dimethyl-4-propylsulfanylbut-2-enyl)-1,1,3-trimethylcyclopropane?
The canonical SMILES for 2-(2,3-dimethyl-4-propylsulfanylbut-2-enyl)-1,1,3-trimethylcyclopropane is CCCSCC(C)=C(C)CC1C(C)C1(C)C.
What is the InChIKey of 2-(2,3-dimethyl-4-propylsulfanylbut-2-enyl)-1,1,3-trimethylcyclopropane?
The InChIKey is FHGGFZWOWOWXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28S/c1-7-8-16-10-12(3)11(2)9-14-13(4)15(14,5)6/h13-14H,7-10H2,1-6H3.
What are the key properties of 2-(2,3-dimethyl-4-propylsulfanylbut-2-enyl)-1,1,3-trimethylcyclopropane?
2-(2,3-dimethyl-4-propylsulfanylbut-2-enyl)-1,1,3-trimethylcyclopropane has a molecular weight of 240.46 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethyl-4-propylsulfanylbut-2-enyl)-1,1,3-trimethylcyclopropane is sourced from PubChem (CID 123291356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).