S-[3-(4-amino-2-chloro-5-methoxyphenyl)prop-2-enyl] ethanethioate

C12H14ClNO2S — CID 169457664

IUPACS-[3-(4-amino-2-chloro-5-methoxyphenyl)prop-2-enyl] ethanethioate
SMILESCOc1cc(C=CCSC(C)=O)c(Cl)cc1N
InChIInChI=1S/C12H14ClNO2S/c1-8(15)17-5-3-4-9-6-12(16-2)11(14)7-10(9)13/h3-4,6-7H,5,14H2,1-2H3
InChIKeyKDWPSVMUUBKIGC-UHFFFAOYSA-N
MW271.77 g/mol
LogP3.22
Rot. Bonds4

About S-[3-(4-amino-2-chloro-5-methoxyphenyl)prop-2-enyl] ethanethioate

S-[3-(4-amino-2-chloro-5-methoxyphenyl)prop-2-enyl] ethanethioate (PubChem CID 169457664) has the molecular formula C12H14ClNO2S and a molecular weight of 271.77 g/mol. Its IUPAC name is S-[3-(4-amino-2-chloro-5-methoxyphenyl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(4-amino-2-chloro-5-methoxyphenyl)prop-2-enyl] ethanethioate
PubChem CID169457664
Molecular FormulaC12H14ClNO2S
Molecular Weight271.77 g/mol
Exact Mass271.04
IUPAC NameS-[3-(4-amino-2-chloro-5-methoxyphenyl)prop-2-enyl] ethanethioate
SMILESCOc1cc(C=CCSC(C)=O)c(Cl)cc1N
InChIInChI=1S/C12H14ClNO2S/c1-8(15)17-5-3-4-9-6-12(16-2)11(14)7-10(9)13/h3-4,6-7H,5,14H2,1-2H3
InChIKeyKDWPSVMUUBKIGC-UHFFFAOYSA-N
XLogP3.22
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.77
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[3-(4-chloro-3-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457080
S-[3-(4-chloro-2-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457076
ethyl 4-(4-amino-2-chloro-5-methoxyphenyl)but-3-enoate
CID 170796588
3-(4-amino-2-chloro-5-methoxyphenyl)prop-2-enamide
CID 169482171
S-[3-(4-amino-3-chlorophenyl)prop-2-enyl] ethanethioate
CID 169456879
3-(4-amino-2-chloro-5-methoxyphenyl)prop-2-enal
CID 169459460
S-[3-(2-chloro-6-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169458402
S-[3-(3-formyl-4-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457464
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-fluoro-3-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457081
S-[3-(4-amino-3-chloro-5-methylphenyl)prop-2-enyl] ethanethioate
CID 169457210

Frequently Asked Questions

What is the IUPAC name of S-[3-(4-amino-2-chloro-5-methoxyphenyl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(4-amino-2-chloro-5-methoxyphenyl)prop-2-enyl] ethanethioate (CID 169457664) is S-[3-(4-amino-2-chloro-5-methoxyphenyl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-(4-amino-2-chloro-5-methoxyphenyl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(4-amino-2-chloro-5-methoxyphenyl)prop-2-enyl] ethanethioate is COc1cc(C=CCSC(C)=O)c(Cl)cc1N.
What is the InChIKey of S-[3-(4-amino-2-chloro-5-methoxyphenyl)prop-2-enyl] ethanethioate?
The InChIKey is KDWPSVMUUBKIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2S/c1-8(15)17-5-3-4-9-6-12(16-2)11(14)7-10(9)13/h3-4,6-7H,5,14H2,1-2H3.
What are the key properties of S-[3-(4-amino-2-chloro-5-methoxyphenyl)prop-2-enyl] ethanethioate?
S-[3-(4-amino-2-chloro-5-methoxyphenyl)prop-2-enyl] ethanethioate has a molecular weight of 271.77 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(4-amino-2-chloro-5-methoxyphenyl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 169457664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).