S-[3-(4-chloro-3-methoxyphenyl)prop-2-enyl] ethanethioate

C12H13ClO2S — CID 169457080

IUPACS-[3-(4-chloro-3-methoxyphenyl)prop-2-enyl] ethanethioate
SMILESCOc1cc(C=CCSC(C)=O)ccc1Cl
InChIInChI=1S/C12H13ClO2S/c1-9(14)16-7-3-4-10-5-6-11(13)12(8-10)15-2/h3-6,8H,7H2,1-2H3
InChIKeyNZBMMMRKRAWZFG-UHFFFAOYSA-N
MW256.75 g/mol
LogP3.64
Rot. Bonds4

About S-[3-(4-chloro-3-methoxyphenyl)prop-2-enyl] ethanethioate

S-[3-(4-chloro-3-methoxyphenyl)prop-2-enyl] ethanethioate (PubChem CID 169457080) has the molecular formula C12H13ClO2S and a molecular weight of 256.75 g/mol. Its IUPAC name is S-[3-(4-chloro-3-methoxyphenyl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(4-chloro-3-methoxyphenyl)prop-2-enyl] ethanethioate
PubChem CID169457080
Molecular FormulaC12H13ClO2S
Molecular Weight256.75 g/mol
Exact Mass256.03
IUPAC NameS-[3-(4-chloro-3-methoxyphenyl)prop-2-enyl] ethanethioate
SMILESCOc1cc(C=CCSC(C)=O)ccc1Cl
InChIInChI=1S/C12H13ClO2S/c1-9(14)16-7-3-4-10-5-6-11(13)12(8-10)15-2/h3-6,8H,7H2,1-2H3
InChIKeyNZBMMMRKRAWZFG-UHFFFAOYSA-N
XLogP3.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.75
LogP ≤ 53.64
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

S-[3-(4-fluoro-3-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457081
S-[3-[3-(chloromethyl)-4-methoxyphenyl]prop-2-enyl] ethanethioate
CID 169458502
S-[3-(3-formyl-4-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457464
(E)-3-(4-chloro-3-methoxyphenyl)prop-2-en-1-ol
CID 130131205
S-[3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169458511
S-[3-(4-chloro-2-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457076
5-(4-chloro-3-methoxyphenyl)pent-4-enoic acid
CID 171372515
S-[3-(4-amino-2-chloro-5-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457664
S-[3-(4-amino-3-chlorophenyl)prop-2-enyl] ethanethioate
CID 169456879
S-[3-(2-chloro-6-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169458402
S-[3-(5-chloro-6-methoxy-3-pyridinyl)prop-2-enyl] ethanethioate
CID 169457285
S-[3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enyl] ethanethioate
CID 169458371

Frequently Asked Questions

What is the IUPAC name of S-[3-(4-chloro-3-methoxyphenyl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(4-chloro-3-methoxyphenyl)prop-2-enyl] ethanethioate (CID 169457080) is S-[3-(4-chloro-3-methoxyphenyl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-(4-chloro-3-methoxyphenyl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(4-chloro-3-methoxyphenyl)prop-2-enyl] ethanethioate is COc1cc(C=CCSC(C)=O)ccc1Cl.
What is the InChIKey of S-[3-(4-chloro-3-methoxyphenyl)prop-2-enyl] ethanethioate?
The InChIKey is NZBMMMRKRAWZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO2S/c1-9(14)16-7-3-4-10-5-6-11(13)12(8-10)15-2/h3-6,8H,7H2,1-2H3.
What are the key properties of S-[3-(4-chloro-3-methoxyphenyl)prop-2-enyl] ethanethioate?
S-[3-(4-chloro-3-methoxyphenyl)prop-2-enyl] ethanethioate has a molecular weight of 256.75 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(4-chloro-3-methoxyphenyl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 169457080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).