1-[3-(ethylsulfinylmethyl)thiophen-2-yl]hex-5-en-1-one

C13H18O2S2 — CID 10754544

IUPAC1-[3-(ethylsulfinylmethyl)thiophen-2-yl]hex-5-en-1-one
SMILESC=CCCCC(=O)c1sccc1CS(=O)CC
InChIInChI=1S/C13H18O2S2/c1-3-5-6-7-12(14)13-11(8-9-16-13)10-17(15)4-2/h3,8-9H,1,4-7,10H2,2H3
InChIKeyRLTPVHAWEHFRFL-UHFFFAOYSA-N
MW270.42 g/mol
LogP3.56
Rot. Bonds8

About 1-[3-(ethylsulfinylmethyl)thiophen-2-yl]hex-5-en-1-one

1-[3-(ethylsulfinylmethyl)thiophen-2-yl]hex-5-en-1-one (PubChem CID 10754544) has the molecular formula C13H18O2S2 and a molecular weight of 270.42 g/mol. Its IUPAC name is 1-[3-(ethylsulfinylmethyl)thiophen-2-yl]hex-5-en-1-one.

Molecular Properties

Compound Name1-[3-(ethylsulfinylmethyl)thiophen-2-yl]hex-5-en-1-one
PubChem CID10754544
Molecular FormulaC13H18O2S2
Molecular Weight270.42 g/mol
Exact Mass270.07
IUPAC Name1-[3-(ethylsulfinylmethyl)thiophen-2-yl]hex-5-en-1-one
SMILESC=CCCCC(=O)c1sccc1CS(=O)CC
InChIInChI=1S/C13H18O2S2/c1-3-5-6-7-12(14)13-11(8-9-16-13)10-17(15)4-2/h3,8-9H,1,4-7,10H2,2H3
InChIKeyRLTPVHAWEHFRFL-UHFFFAOYSA-N
XLogP3.56
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[3-(ethylsulfinylmethyl)thiophen-2-yl]hex-5-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-bromothiophen-2-yl)oct-7-en-1-one
CID 107011112
1-(3-chloro-4-methylthiophen-2-yl)hex-5-en-1-one
CID 103407697
1-(4-tert-butylphenyl)hex-5-en-1-one
CID 114974758
1-(3,5-dibromophenyl)hex-5-en-1-one
CID 107976917
1-(3-ethylthiophen-2-yl)pent-4-yn-1-one
CID 114972763
4-pent-4-enoxy-1-thiophen-2-ylbutan-1-one
CID 79113092
1-(4-methylthiadiazol-5-yl)hex-5-en-1-one
CID 105104237
1-(3-methylthiophen-2-yl)heptan-1-one
CID 114752163
1-(3-ethylthiophen-2-yl)-2-methoxyethanone
CID 115783314
1-pyrimidin-5-ylhex-5-en-1-one
CID 102923144
1-[2-[2-(methylamino)ethyl]phenyl]hex-5-en-1-one
CID 116613275
1-[4-(1,1-difluoroethylsulfanyl)phenyl]hex-5-en-1-one
CID 123309776

Frequently Asked Questions

What is the IUPAC name of 1-[3-(ethylsulfinylmethyl)thiophen-2-yl]hex-5-en-1-one?
The IUPAC name of 1-[3-(ethylsulfinylmethyl)thiophen-2-yl]hex-5-en-1-one (CID 10754544) is 1-[3-(ethylsulfinylmethyl)thiophen-2-yl]hex-5-en-1-one.
What is the SMILES notation for 1-[3-(ethylsulfinylmethyl)thiophen-2-yl]hex-5-en-1-one?
The canonical SMILES for 1-[3-(ethylsulfinylmethyl)thiophen-2-yl]hex-5-en-1-one is C=CCCCC(=O)c1sccc1CS(=O)CC.
What is the InChIKey of 1-[3-(ethylsulfinylmethyl)thiophen-2-yl]hex-5-en-1-one?
The InChIKey is RLTPVHAWEHFRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S2/c1-3-5-6-7-12(14)13-11(8-9-16-13)10-17(15)4-2/h3,8-9H,1,4-7,10H2,2H3.
What are the key properties of 1-[3-(ethylsulfinylmethyl)thiophen-2-yl]hex-5-en-1-one?
1-[3-(ethylsulfinylmethyl)thiophen-2-yl]hex-5-en-1-one has a molecular weight of 270.42 g/mol, XLogP of 3.56, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(ethylsulfinylmethyl)thiophen-2-yl]hex-5-en-1-one is sourced from PubChem (CID 10754544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).