S-[(E)-3-thiophen-2-ylprop-2-enyl] ethanethioate

C9H10OS2 — CID 71663485

IUPACS-[(E)-3-thiophen-2-ylprop-2-enyl] ethanethioate
SMILESCC(=O)SC/C=C/c1cccs1
InChIInChI=1S/C9H10OS2/c1-8(10)11-6-2-4-9-5-3-7-12-9/h2-5,7H,6H2,1H3/b4-2+
InChIKeyJPRRLDOPKLNDSN-DUXPYHPUSA-N
MW198.31 g/mol
LogP3.04
Rot. Bonds3

About S-[(E)-3-thiophen-2-ylprop-2-enyl] ethanethioate

S-[(E)-3-thiophen-2-ylprop-2-enyl] ethanethioate (PubChem CID 71663485) has the molecular formula C9H10OS2 and a molecular weight of 198.31 g/mol. Its IUPAC name is S-[(E)-3-thiophen-2-ylprop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[(E)-3-thiophen-2-ylprop-2-enyl] ethanethioate
PubChem CID71663485
Molecular FormulaC9H10OS2
Molecular Weight198.31 g/mol
Exact Mass198.02
IUPAC NameS-[(E)-3-thiophen-2-ylprop-2-enyl] ethanethioate
SMILESCC(=O)SC/C=C/c1cccs1
InChIInChI=1S/C9H10OS2/c1-8(10)11-6-2-4-9-5-3-7-12-9/h2-5,7H,6H2,1H3/b4-2+
InChIKeyJPRRLDOPKLNDSN-DUXPYHPUSA-N
XLogP3.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(E)-3-thiophen-2-ylprop-2-enyl] acetate
CID 11298325
S-[3-(2-chlorothiophen-3-yl)prop-2-enyl] ethanethioate
CID 169456579
3-thiophen-2-ylprop-2-enyl 3-oxobutanoate
CID 54311727
2-[(1Z,4Z)-hepta-1,4-dienyl]thiophene
CID 156698517
(Z)-N,N-dimethyl-3-thiophen-2-ylprop-2-en-1-amine
CID 5452261
(2Z,4E)-3-methyl-5-thiophen-2-ylpenta-2,4-dienal
CID 10678894
S-[3-[2-(2-oxopropyl)phenyl]prop-2-enyl] ethanethioate
CID 169457525
(E)-2-thiophen-2-ylethenol
CID 89297537
S-[3-(3-hexylthiophen-2-yl)prop-2-enyl] ethanethioate
CID 169457695
(dimethylamino)methyl (Z)-3-thiophen-2-ylprop-2-enoate
CID 122223996
2-(4-chlorobut-1-enyl)thiophene
CID 79002392
(E)-3-thiophen-2-ylprop-2-enoic acid;hydrochloride
CID 88528301

Frequently Asked Questions

What is the IUPAC name of S-[(E)-3-thiophen-2-ylprop-2-enyl] ethanethioate?
The IUPAC name of S-[(E)-3-thiophen-2-ylprop-2-enyl] ethanethioate (CID 71663485) is S-[(E)-3-thiophen-2-ylprop-2-enyl] ethanethioate.
What is the SMILES notation for S-[(E)-3-thiophen-2-ylprop-2-enyl] ethanethioate?
The canonical SMILES for S-[(E)-3-thiophen-2-ylprop-2-enyl] ethanethioate is CC(=O)SC/C=C/c1cccs1.
What is the InChIKey of S-[(E)-3-thiophen-2-ylprop-2-enyl] ethanethioate?
The InChIKey is JPRRLDOPKLNDSN-DUXPYHPUSA-N. The full InChI is InChI=1S/C9H10OS2/c1-8(10)11-6-2-4-9-5-3-7-12-9/h2-5,7H,6H2,1H3/b4-2+.
What are the key properties of S-[(E)-3-thiophen-2-ylprop-2-enyl] ethanethioate?
S-[(E)-3-thiophen-2-ylprop-2-enyl] ethanethioate has a molecular weight of 198.31 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(E)-3-thiophen-2-ylprop-2-enyl] ethanethioate is sourced from PubChem (CID 71663485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).