(5Z)-5-butylidenethiophen-2-one

C8H10OS — CID 23255179

IUPAC(5Z)-5-butylidenethiophen-2-one
SMILESCCC/C=C1/C=CC(=O)S1
InChIInChI=1S/C8H10OS/c1-2-3-4-7-5-6-8(9)10-7/h4-6H,2-3H2,1H3/b7-4-
InChIKeyQAPVEXCSPNMAFL-DAXSKMNVSA-N
MW154.23 g/mol
LogP2.50
Rot. Bonds2

About (5Z)-5-butylidenethiophen-2-one

(5Z)-5-butylidenethiophen-2-one (PubChem CID 23255179) has the molecular formula C8H10OS and a molecular weight of 154.23 g/mol. Its IUPAC name is (5Z)-5-butylidenethiophen-2-one.

Molecular Properties

Compound Name(5Z)-5-butylidenethiophen-2-one
PubChem CID23255179
Molecular FormulaC8H10OS
Molecular Weight154.23 g/mol
Exact Mass154.05
IUPAC Name(5Z)-5-butylidenethiophen-2-one
SMILESCCC/C=C1/C=CC(=O)S1
InChIInChI=1S/C8H10OS/c1-2-3-4-7-5-6-8(9)10-7/h4-6H,2-3H2,1H3/b7-4-
InChIKeyQAPVEXCSPNMAFL-DAXSKMNVSA-N
XLogP2.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.23
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-butylidenethiophen-2-one?
The IUPAC name of (5Z)-5-butylidenethiophen-2-one (CID 23255179) is (5Z)-5-butylidenethiophen-2-one.
What is the SMILES notation for (5Z)-5-butylidenethiophen-2-one?
The canonical SMILES for (5Z)-5-butylidenethiophen-2-one is CCC/C=C1/C=CC(=O)S1.
What is the InChIKey of (5Z)-5-butylidenethiophen-2-one?
The InChIKey is QAPVEXCSPNMAFL-DAXSKMNVSA-N. The full InChI is InChI=1S/C8H10OS/c1-2-3-4-7-5-6-8(9)10-7/h4-6H,2-3H2,1H3/b7-4-.
What are the key properties of (5Z)-5-butylidenethiophen-2-one?
(5Z)-5-butylidenethiophen-2-one has a molecular weight of 154.23 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-butylidenethiophen-2-one is sourced from PubChem (CID 23255179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).