S-[4-(3-chloro-5-hydroxyphenyl)but-3-enyl] ethanethioate

C12H13ClO2S — CID 170479685

IUPACS-[4-(3-chloro-5-hydroxyphenyl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1cc(O)cc(Cl)c1
InChIInChI=1S/C12H13ClO2S/c1-9(14)16-5-3-2-4-10-6-11(13)8-12(15)7-10/h2,4,6-8,15H,3,5H2,1H3
InChIKeyQECVSJFGPKYLOP-UHFFFAOYSA-N
MW256.75 g/mol
LogP3.73
Rot. Bonds4

About S-[4-(3-chloro-5-hydroxyphenyl)but-3-enyl] ethanethioate

S-[4-(3-chloro-5-hydroxyphenyl)but-3-enyl] ethanethioate (PubChem CID 170479685) has the molecular formula C12H13ClO2S and a molecular weight of 256.75 g/mol. Its IUPAC name is S-[4-(3-chloro-5-hydroxyphenyl)but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(3-chloro-5-hydroxyphenyl)but-3-enyl] ethanethioate
PubChem CID170479685
Molecular FormulaC12H13ClO2S
Molecular Weight256.75 g/mol
Exact Mass256.03
IUPAC NameS-[4-(3-chloro-5-hydroxyphenyl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1cc(O)cc(Cl)c1
InChIInChI=1S/C12H13ClO2S/c1-9(14)16-5-3-2-4-10-6-11(13)8-12(15)7-10/h2,4,6-8,15H,3,5H2,1H3
InChIKeyQECVSJFGPKYLOP-UHFFFAOYSA-N
XLogP3.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.75
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[4-(3-chloro-5-hydroxyphenyl)but-3-enyl] ethanethioate?
The IUPAC name of S-[4-(3-chloro-5-hydroxyphenyl)but-3-enyl] ethanethioate (CID 170479685) is S-[4-(3-chloro-5-hydroxyphenyl)but-3-enyl] ethanethioate.
What is the SMILES notation for S-[4-(3-chloro-5-hydroxyphenyl)but-3-enyl] ethanethioate?
The canonical SMILES for S-[4-(3-chloro-5-hydroxyphenyl)but-3-enyl] ethanethioate is CC(=O)SCCC=Cc1cc(O)cc(Cl)c1.
What is the InChIKey of S-[4-(3-chloro-5-hydroxyphenyl)but-3-enyl] ethanethioate?
The InChIKey is QECVSJFGPKYLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO2S/c1-9(14)16-5-3-2-4-10-6-11(13)8-12(15)7-10/h2,4,6-8,15H,3,5H2,1H3.
What are the key properties of S-[4-(3-chloro-5-hydroxyphenyl)but-3-enyl] ethanethioate?
S-[4-(3-chloro-5-hydroxyphenyl)but-3-enyl] ethanethioate has a molecular weight of 256.75 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(3-chloro-5-hydroxyphenyl)but-3-enyl] ethanethioate is sourced from PubChem (CID 170479685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).