S-[3-(3-chloro-4-hydroxy-5-methylphenyl)prop-2-enyl] ethanethioate

C12H13ClO2S — CID 169457097

IUPACS-[3-(3-chloro-4-hydroxy-5-methylphenyl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1cc(C)c(O)c(Cl)c1
InChIInChI=1S/C12H13ClO2S/c1-8-6-10(7-11(13)12(8)15)4-3-5-16-9(2)14/h3-4,6-7,15H,5H2,1-2H3
InChIKeyXLRDNZKNPQDDCV-UHFFFAOYSA-N
MW256.75 g/mol
LogP3.65
Rot. Bonds3

About S-[3-(3-chloro-4-hydroxy-5-methylphenyl)prop-2-enyl] ethanethioate

S-[3-(3-chloro-4-hydroxy-5-methylphenyl)prop-2-enyl] ethanethioate (PubChem CID 169457097) has the molecular formula C12H13ClO2S and a molecular weight of 256.75 g/mol. Its IUPAC name is S-[3-(3-chloro-4-hydroxy-5-methylphenyl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(3-chloro-4-hydroxy-5-methylphenyl)prop-2-enyl] ethanethioate
PubChem CID169457097
Molecular FormulaC12H13ClO2S
Molecular Weight256.75 g/mol
Exact Mass256.03
IUPAC NameS-[3-(3-chloro-4-hydroxy-5-methylphenyl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1cc(C)c(O)c(Cl)c1
InChIInChI=1S/C12H13ClO2S/c1-8-6-10(7-11(13)12(8)15)4-3-5-16-9(2)14/h3-4,6-7,15H,5H2,1-2H3
InChIKeyXLRDNZKNPQDDCV-UHFFFAOYSA-N
XLogP3.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.75
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-[3-(4-amino-3-chloro-5-methylphenyl)prop-2-enyl] ethanethioate
CID 169457210
S-[3-(4-amino-3-chlorophenyl)prop-2-enyl] ethanethioate
CID 169456879
4-(3-bromoprop-1-enyl)-2-chloro-6-methylphenol
CID 169475382
N-[4-(3-chloro-4-hydroxy-5-methylphenyl)but-3-enyl]acetamide
CID 170488562
S-[3-(3-chloro-5-fluoro-2-hydroxyphenyl)prop-2-enyl] ethanethioate
CID 169457138
S-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enyl] ethanethioate
CID 169458363
4-(3-chloro-4-hydroxy-5-methylphenyl)but-3-enenitrile
CID 170799572
S-[3-(5-chloro-6-methoxy-3-pyridinyl)prop-2-enyl] ethanethioate
CID 169457285
S-[3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169458511
S-[3-(4-hydroxy-2,6-dimethylphenyl)prop-2-enyl] ethanethioate
CID 169457133
S-[3-(3-fluoro-5-hydroxyphenyl)prop-2-enyl] ethanethioate
CID 169456781
2-chloro-6-methyl-4-[4-(methylamino)but-1-enyl]phenol
CID 170495653

Frequently Asked Questions

What is the IUPAC name of S-[3-(3-chloro-4-hydroxy-5-methylphenyl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(3-chloro-4-hydroxy-5-methylphenyl)prop-2-enyl] ethanethioate (CID 169457097) is S-[3-(3-chloro-4-hydroxy-5-methylphenyl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-(3-chloro-4-hydroxy-5-methylphenyl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(3-chloro-4-hydroxy-5-methylphenyl)prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1cc(C)c(O)c(Cl)c1.
What is the InChIKey of S-[3-(3-chloro-4-hydroxy-5-methylphenyl)prop-2-enyl] ethanethioate?
The InChIKey is XLRDNZKNPQDDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO2S/c1-8-6-10(7-11(13)12(8)15)4-3-5-16-9(2)14/h3-4,6-7,15H,5H2,1-2H3.
What are the key properties of S-[3-(3-chloro-4-hydroxy-5-methylphenyl)prop-2-enyl] ethanethioate?
S-[3-(3-chloro-4-hydroxy-5-methylphenyl)prop-2-enyl] ethanethioate has a molecular weight of 256.75 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(3-chloro-4-hydroxy-5-methylphenyl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 169457097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).