2,4,4-trimethyl-5-[(E)-pent-2-en-3-yl]sulfanylpent-1-ene

C13H24S — CID 130374685

IUPAC2,4,4-trimethyl-5-[(E)-pent-2-en-3-yl]sulfanylpent-1-ene
SMILESC=C(C)CC(C)(C)CS/C(=C/C)CC
InChIInChI=1S/C13H24S/c1-7-12(8-2)14-10-13(5,6)9-11(3)4/h7H,3,8-10H2,1-2,4-6H3/b12-7+
InChIKeyKRQQOCHZYWCEDB-KPKJPENVSA-N
MW212.40 g/mol
LogP5.03
Rot. Bonds6

About 2,4,4-trimethyl-5-[(E)-pent-2-en-3-yl]sulfanylpent-1-ene

2,4,4-trimethyl-5-[(E)-pent-2-en-3-yl]sulfanylpent-1-ene (PubChem CID 130374685) has the molecular formula C13H24S and a molecular weight of 212.40 g/mol. Its IUPAC name is 2,4,4-trimethyl-5-[(E)-pent-2-en-3-yl]sulfanylpent-1-ene.

Molecular Properties

Compound Name2,4,4-trimethyl-5-[(E)-pent-2-en-3-yl]sulfanylpent-1-ene
PubChem CID130374685
Molecular FormulaC13H24S
Molecular Weight212.40 g/mol
Exact Mass212.16
IUPAC Name2,4,4-trimethyl-5-[(E)-pent-2-en-3-yl]sulfanylpent-1-ene
SMILESC=C(C)CC(C)(C)CS/C(=C/C)CC
InChIInChI=1S/C13H24S/c1-7-12(8-2)14-10-13(5,6)9-11(3)4/h7H,3,8-10H2,1-2,4-6H3/b12-7+
InChIKeyKRQQOCHZYWCEDB-KPKJPENVSA-N
XLogP5.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500212.40
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethyl-5-[(E)-pent-2-en-3-yl]sulfanylpent-1-ene?
The IUPAC name of 2,4,4-trimethyl-5-[(E)-pent-2-en-3-yl]sulfanylpent-1-ene (CID 130374685) is 2,4,4-trimethyl-5-[(E)-pent-2-en-3-yl]sulfanylpent-1-ene.
What is the SMILES notation for 2,4,4-trimethyl-5-[(E)-pent-2-en-3-yl]sulfanylpent-1-ene?
The canonical SMILES for 2,4,4-trimethyl-5-[(E)-pent-2-en-3-yl]sulfanylpent-1-ene is C=C(C)CC(C)(C)CS/C(=C/C)CC.
What is the InChIKey of 2,4,4-trimethyl-5-[(E)-pent-2-en-3-yl]sulfanylpent-1-ene?
The InChIKey is KRQQOCHZYWCEDB-KPKJPENVSA-N. The full InChI is InChI=1S/C13H24S/c1-7-12(8-2)14-10-13(5,6)9-11(3)4/h7H,3,8-10H2,1-2,4-6H3/b12-7+.
What are the key properties of 2,4,4-trimethyl-5-[(E)-pent-2-en-3-yl]sulfanylpent-1-ene?
2,4,4-trimethyl-5-[(E)-pent-2-en-3-yl]sulfanylpent-1-ene has a molecular weight of 212.40 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethyl-5-[(E)-pent-2-en-3-yl]sulfanylpent-1-ene is sourced from PubChem (CID 130374685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).