7-ethylsulfanylhepta-3,4-dien-2-one

C9H14OS — CID 135051626

IUPAC7-ethylsulfanylhepta-3,4-dien-2-one
SMILESCCSCCC=C=CC(C)=O
InChIInChI=1S/C9H14OS/c1-3-11-8-6-4-5-7-9(2)10/h4,7H,3,6,8H2,1-2H3
InChIKeyAZAKIHNEIGMPCH-UHFFFAOYSA-N
MW170.28 g/mol
LogP2.43
Rot. Bonds5

About 7-ethylsulfanylhepta-3,4-dien-2-one

7-ethylsulfanylhepta-3,4-dien-2-one (PubChem CID 135051626) has the molecular formula C9H14OS and a molecular weight of 170.28 g/mol. Its IUPAC name is 7-ethylsulfanylhepta-3,4-dien-2-one.

Molecular Properties

Compound Name7-ethylsulfanylhepta-3,4-dien-2-one
PubChem CID135051626
Molecular FormulaC9H14OS
Molecular Weight170.28 g/mol
Exact Mass170.08
IUPAC Name7-ethylsulfanylhepta-3,4-dien-2-one
SMILESCCSCCC=C=CC(C)=O
InChIInChI=1S/C9H14OS/c1-3-11-8-6-4-5-7-9(2)10/h4,7H,3,6,8H2,1-2H3
InChIKeyAZAKIHNEIGMPCH-UHFFFAOYSA-N
XLogP2.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-ethylsulfanylhepta-3,4-dien-2-one?
The IUPAC name of 7-ethylsulfanylhepta-3,4-dien-2-one (CID 135051626) is 7-ethylsulfanylhepta-3,4-dien-2-one.
What is the SMILES notation for 7-ethylsulfanylhepta-3,4-dien-2-one?
The canonical SMILES for 7-ethylsulfanylhepta-3,4-dien-2-one is CCSCCC=C=CC(C)=O.
What is the InChIKey of 7-ethylsulfanylhepta-3,4-dien-2-one?
The InChIKey is AZAKIHNEIGMPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14OS/c1-3-11-8-6-4-5-7-9(2)10/h4,7H,3,6,8H2,1-2H3.
What are the key properties of 7-ethylsulfanylhepta-3,4-dien-2-one?
7-ethylsulfanylhepta-3,4-dien-2-one has a molecular weight of 170.28 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethylsulfanylhepta-3,4-dien-2-one is sourced from PubChem (CID 135051626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).