S-[3-(3-hexylthiophen-2-yl)prop-2-enyl] ethanethioate

C15H22OS2 — CID 169457695

IUPACS-[3-(3-hexylthiophen-2-yl)prop-2-enyl] ethanethioate
SMILESCCCCCCc1ccsc1C=CCSC(C)=O
InChIInChI=1S/C15H22OS2/c1-3-4-5-6-8-14-10-12-18-15(14)9-7-11-17-13(2)16/h7,9-10,12H,3-6,8,11H2,1-2H3
InChIKeyPACNPIVNGURMIK-UHFFFAOYSA-N
MW282.47 g/mol
LogP5.16
Rot. Bonds8

About S-[3-(3-hexylthiophen-2-yl)prop-2-enyl] ethanethioate

S-[3-(3-hexylthiophen-2-yl)prop-2-enyl] ethanethioate (PubChem CID 169457695) has the molecular formula C15H22OS2 and a molecular weight of 282.47 g/mol. Its IUPAC name is S-[3-(3-hexylthiophen-2-yl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(3-hexylthiophen-2-yl)prop-2-enyl] ethanethioate
PubChem CID169457695
Molecular FormulaC15H22OS2
Molecular Weight282.47 g/mol
Exact Mass282.11
IUPAC NameS-[3-(3-hexylthiophen-2-yl)prop-2-enyl] ethanethioate
SMILESCCCCCCc1ccsc1C=CCSC(C)=O
InChIInChI=1S/C15H22OS2/c1-3-4-5-6-8-14-10-12-18-15(14)9-7-11-17-13(2)16/h7,9-10,12H,3-6,8,11H2,1-2H3
InChIKeyPACNPIVNGURMIK-UHFFFAOYSA-N
XLogP5.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.47
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-[3-(3-hexylthiophen-2-yl)prop-2-enyl] ethanethioate 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

N-[3-(3-hexylthiophen-2-yl)prop-2-enyl]acetamide
CID 169465939
3-undecyl-2-[(E)-2-(3-undecylthiophen-2-yl)ethenyl]thiophene
CID 141420064
3-dodecyl-2-[(E)-2-(3-dodecylthiophen-2-yl)ethenyl]thiophene;3-dodecylthiophene-2-carbaldehyde
CID 161286013
4-(3-butylthiophen-2-yl)but-3-enal
CID 170481673
2-ethenyl-3-tetradecylthiophene
CID 150440528
2-bromo-3-hexyl-5-[(E)-2-(3-hexylthiophen-2-yl)ethenyl]thiophene
CID 122364865
3-hexyl-2-[(1E,3E)-3-methyl-5-propan-2-ylideneundeca-1,3-dienyl]thiophene
CID 143882637
S-[3-(2-chlorothiophen-3-yl)prop-2-enyl] ethanethioate
CID 169456579
S-[(E)-3-thiophen-2-ylprop-2-enyl] ethanethioate
CID 71663485
3-dodecylthiophene-2-sulfonamide
CID 154311081
2,3-didodecylthiophene
CID 66897470
1-(3-butylthiophen-2-yl)ethanone
CID 126660664

Frequently Asked Questions

What is the IUPAC name of S-[3-(3-hexylthiophen-2-yl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(3-hexylthiophen-2-yl)prop-2-enyl] ethanethioate (CID 169457695) is S-[3-(3-hexylthiophen-2-yl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-(3-hexylthiophen-2-yl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(3-hexylthiophen-2-yl)prop-2-enyl] ethanethioate is CCCCCCc1ccsc1C=CCSC(C)=O.
What is the InChIKey of S-[3-(3-hexylthiophen-2-yl)prop-2-enyl] ethanethioate?
The InChIKey is PACNPIVNGURMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22OS2/c1-3-4-5-6-8-14-10-12-18-15(14)9-7-11-17-13(2)16/h7,9-10,12H,3-6,8,11H2,1-2H3.
What are the key properties of S-[3-(3-hexylthiophen-2-yl)prop-2-enyl] ethanethioate?
S-[3-(3-hexylthiophen-2-yl)prop-2-enyl] ethanethioate has a molecular weight of 282.47 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(3-hexylthiophen-2-yl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 169457695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).