3-ethyl-2-(2-methylprop-1-enylsulfanyl)hept-1-ene

C13H24S — CID 138511379

IUPAC3-ethyl-2-(2-methylprop-1-enylsulfanyl)hept-1-ene
SMILESC=C(SC=C(C)C)C(CC)CCCC
InChIInChI=1S/C13H24S/c1-6-8-9-13(7-2)12(5)14-10-11(3)4/h10,13H,5-9H2,1-4H3
InChIKeyVVXQNWZYOCWKQH-UHFFFAOYSA-N
MW212.40 g/mol
LogP5.37
Rot. Bonds7

About 3-ethyl-2-(2-methylprop-1-enylsulfanyl)hept-1-ene

3-ethyl-2-(2-methylprop-1-enylsulfanyl)hept-1-ene (PubChem CID 138511379) has the molecular formula C13H24S and a molecular weight of 212.40 g/mol. Its IUPAC name is 3-ethyl-2-(2-methylprop-1-enylsulfanyl)hept-1-ene.

Molecular Properties

Compound Name3-ethyl-2-(2-methylprop-1-enylsulfanyl)hept-1-ene
PubChem CID138511379
Molecular FormulaC13H24S
Molecular Weight212.40 g/mol
Exact Mass212.16
IUPAC Name3-ethyl-2-(2-methylprop-1-enylsulfanyl)hept-1-ene
SMILESC=C(SC=C(C)C)C(CC)CCCC
InChIInChI=1S/C13H24S/c1-6-8-9-13(7-2)12(5)14-10-11(3)4/h10,13H,5-9H2,1-4H3
InChIKeyVVXQNWZYOCWKQH-UHFFFAOYSA-N
XLogP5.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500212.40
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-(2-methylprop-1-enylsulfanyl)hept-1-ene?
The IUPAC name of 3-ethyl-2-(2-methylprop-1-enylsulfanyl)hept-1-ene (CID 138511379) is 3-ethyl-2-(2-methylprop-1-enylsulfanyl)hept-1-ene.
What is the SMILES notation for 3-ethyl-2-(2-methylprop-1-enylsulfanyl)hept-1-ene?
The canonical SMILES for 3-ethyl-2-(2-methylprop-1-enylsulfanyl)hept-1-ene is C=C(SC=C(C)C)C(CC)CCCC.
What is the InChIKey of 3-ethyl-2-(2-methylprop-1-enylsulfanyl)hept-1-ene?
The InChIKey is VVXQNWZYOCWKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24S/c1-6-8-9-13(7-2)12(5)14-10-11(3)4/h10,13H,5-9H2,1-4H3.
What are the key properties of 3-ethyl-2-(2-methylprop-1-enylsulfanyl)hept-1-ene?
3-ethyl-2-(2-methylprop-1-enylsulfanyl)hept-1-ene has a molecular weight of 212.40 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-(2-methylprop-1-enylsulfanyl)hept-1-ene is sourced from PubChem (CID 138511379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).