(4Z)-4-(methylsulfanylmethylidene)hex-5-en-2-one

C8H12OS — CID 142115180

IUPAC(4Z)-4-(methylsulfanylmethylidene)hex-5-en-2-one
SMILESC=C/C(=C\SC)CC(C)=O
InChIInChI=1S/C8H12OS/c1-4-8(6-10-3)5-7(2)9/h4,6H,1,5H2,2-3H3/b8-6+
InChIKeyQSVWDHVMRYPFDK-SOFGYWHQSA-N
MW156.25 g/mol
LogP2.40
Rot. Bonds4

About (4Z)-4-(methylsulfanylmethylidene)hex-5-en-2-one

(4Z)-4-(methylsulfanylmethylidene)hex-5-en-2-one (PubChem CID 142115180) has the molecular formula C8H12OS and a molecular weight of 156.25 g/mol. Its IUPAC name is (4Z)-4-(methylsulfanylmethylidene)hex-5-en-2-one.

Molecular Properties

Compound Name(4Z)-4-(methylsulfanylmethylidene)hex-5-en-2-one
PubChem CID142115180
Molecular FormulaC8H12OS
Molecular Weight156.25 g/mol
Exact Mass156.06
IUPAC Name(4Z)-4-(methylsulfanylmethylidene)hex-5-en-2-one
SMILESC=C/C(=C\SC)CC(C)=O
InChIInChI=1S/C8H12OS/c1-4-8(6-10-3)5-7(2)9/h4,6H,1,5H2,2-3H3/b8-6+
InChIKeyQSVWDHVMRYPFDK-SOFGYWHQSA-N
XLogP2.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-(methylsulfanylmethylidene)hex-5-en-2-one?
The IUPAC name of (4Z)-4-(methylsulfanylmethylidene)hex-5-en-2-one (CID 142115180) is (4Z)-4-(methylsulfanylmethylidene)hex-5-en-2-one.
What is the SMILES notation for (4Z)-4-(methylsulfanylmethylidene)hex-5-en-2-one?
The canonical SMILES for (4Z)-4-(methylsulfanylmethylidene)hex-5-en-2-one is C=C/C(=C\SC)CC(C)=O.
What is the InChIKey of (4Z)-4-(methylsulfanylmethylidene)hex-5-en-2-one?
The InChIKey is QSVWDHVMRYPFDK-SOFGYWHQSA-N. The full InChI is InChI=1S/C8H12OS/c1-4-8(6-10-3)5-7(2)9/h4,6H,1,5H2,2-3H3/b8-6+.
What are the key properties of (4Z)-4-(methylsulfanylmethylidene)hex-5-en-2-one?
(4Z)-4-(methylsulfanylmethylidene)hex-5-en-2-one has a molecular weight of 156.25 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(methylsulfanylmethylidene)hex-5-en-2-one is sourced from PubChem (CID 142115180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).