2-(4-methylpent-3-enyl)-2H-thiophen-5-one

C10H14OS — CID 164606316

IUPAC2-(4-methylpent-3-enyl)-2H-thiophen-5-one
SMILESCC(C)=CCCC1C=CC(=O)S1
InChIInChI=1S/C10H14OS/c1-8(2)4-3-5-9-6-7-10(11)12-9/h4,6-7,9H,3,5H2,1-2H3
InChIKeyGUHOPSLYPLJFOU-UHFFFAOYSA-N
MW182.29 g/mol
LogP2.93
Rot. Bonds3

About 2-(4-methylpent-3-enyl)-2H-thiophen-5-one

2-(4-methylpent-3-enyl)-2H-thiophen-5-one (PubChem CID 164606316) has the molecular formula C10H14OS and a molecular weight of 182.29 g/mol. Its IUPAC name is 2-(4-methylpent-3-enyl)-2H-thiophen-5-one.

Molecular Properties

Compound Name2-(4-methylpent-3-enyl)-2H-thiophen-5-one
PubChem CID164606316
Molecular FormulaC10H14OS
Molecular Weight182.29 g/mol
Exact Mass182.08
IUPAC Name2-(4-methylpent-3-enyl)-2H-thiophen-5-one
SMILESCC(C)=CCCC1C=CC(=O)S1
InChIInChI=1S/C10H14OS/c1-8(2)4-3-5-9-6-7-10(11)12-9/h4,6-7,9H,3,5H2,1-2H3
InChIKeyGUHOPSLYPLJFOU-UHFFFAOYSA-N
XLogP2.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.29
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-(4-methylpent-3-enyl)bicyclo[3.3.1]non-3-en-2-one
CID 71078570
4-(4-methylpent-3-enyl)oxetan-2-one
CID 87991853
formaldehyde;3-(4-methylpent-3-enyl)cyclohexene
CID 175285342
(1R,2S,7R,8S)-11-(6-methylhept-5-en-2-ylidene)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 11781002
4-(3-methylbut-2-enyl)cyclohex-2-en-1-one
CID 13213616
2-methylsulfanyl-2H-thiophen-5-one
CID 589590
3-(4,8-dimethylnona-3,7-dienyl)-4-hydroxyoxolan-2-one
CID 71412265
3-[(2S,3R)-3-(4-methylpent-3-enyl)oxiran-2-yl]propanal
CID 10866975
6-(2,6-dimethylhept-5-enyl)-2-hydroxysulfanyl-2H-pyran-5-one
CID 163905955
CID 101136695
CID 101136695
1-ethenyl-5-(5-methylhex-4-enyl)cyclopentene
CID 11636969
4-(4-methylpent-3-enyl)cyclohexen-1-ol
CID 102261794

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpent-3-enyl)-2H-thiophen-5-one?
The IUPAC name of 2-(4-methylpent-3-enyl)-2H-thiophen-5-one (CID 164606316) is 2-(4-methylpent-3-enyl)-2H-thiophen-5-one.
What is the SMILES notation for 2-(4-methylpent-3-enyl)-2H-thiophen-5-one?
The canonical SMILES for 2-(4-methylpent-3-enyl)-2H-thiophen-5-one is CC(C)=CCCC1C=CC(=O)S1.
What is the InChIKey of 2-(4-methylpent-3-enyl)-2H-thiophen-5-one?
The InChIKey is GUHOPSLYPLJFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14OS/c1-8(2)4-3-5-9-6-7-10(11)12-9/h4,6-7,9H,3,5H2,1-2H3.
What are the key properties of 2-(4-methylpent-3-enyl)-2H-thiophen-5-one?
2-(4-methylpent-3-enyl)-2H-thiophen-5-one has a molecular weight of 182.29 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpent-3-enyl)-2H-thiophen-5-one is sourced from PubChem (CID 164606316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).