S-[3-(2-chloro-3-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate

C12H15ClO4S — CID 170823162

IUPACS-[3-(2-chloro-3-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
SMILESCOc1cccc(C(O)C(O)CSC(C)=O)c1Cl
InChIInChI=1S/C12H15ClO4S/c1-7(14)18-6-9(15)12(16)8-4-3-5-10(17-2)11(8)13/h3-5,9,12,15-16H,6H2,1-2H3
InChIKeyYWRBRJBTVVKEHG-UHFFFAOYSA-N
MW290.77 g/mol
LogP2.02
Rot. Bonds5

About S-[3-(2-chloro-3-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate

S-[3-(2-chloro-3-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate (PubChem CID 170823162) has the molecular formula C12H15ClO4S and a molecular weight of 290.77 g/mol. Its IUPAC name is S-[3-(2-chloro-3-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(2-chloro-3-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
PubChem CID170823162
Molecular FormulaC12H15ClO4S
Molecular Weight290.77 g/mol
Exact Mass290.04
IUPAC NameS-[3-(2-chloro-3-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
SMILESCOc1cccc(C(O)C(O)CSC(C)=O)c1Cl
InChIInChI=1S/C12H15ClO4S/c1-7(14)18-6-9(15)12(16)8-4-3-5-10(17-2)11(8)13/h3-5,9,12,15-16H,6H2,1-2H3
InChIKeyYWRBRJBTVVKEHG-UHFFFAOYSA-N
XLogP2.02
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.77
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[3-(2-chloro-6-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823155
S-[3-(2-bromo-3-chlorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823231
4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-3-methoxybenzoic acid
CID 170822538
S-[3,4-dihydroxy-4-(2-methoxyphenyl)butyl] ethanethioate
CID 171875507
S-[3-(2,3-diaminophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821597
S-[3-(2-ethylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821488
S-[3-(2-bromo-3-fluorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823230
S-[3-(3-amino-2-cyanophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821914
(1S)-1-(2-chloro-3-methoxyphenyl)ethanol
CID 124638298
S-[2,3-dihydroxy-3-(4-methoxy-2-methylphenyl)propyl] ethanethioate
CID 170821864
2-(3-acetylsulfanyl-1,2-dihydroxypropyl)-6-aminobenzoic acid
CID 170822406
S-[3-(3-formyl-4-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822217

Frequently Asked Questions

What is the IUPAC name of S-[3-(2-chloro-3-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate?
The IUPAC name of S-[3-(2-chloro-3-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate (CID 170823162) is S-[3-(2-chloro-3-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate.
What is the SMILES notation for S-[3-(2-chloro-3-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate?
The canonical SMILES for S-[3-(2-chloro-3-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate is COc1cccc(C(O)C(O)CSC(C)=O)c1Cl.
What is the InChIKey of S-[3-(2-chloro-3-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate?
The InChIKey is YWRBRJBTVVKEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO4S/c1-7(14)18-6-9(15)12(16)8-4-3-5-10(17-2)11(8)13/h3-5,9,12,15-16H,6H2,1-2H3.
What are the key properties of S-[3-(2-chloro-3-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate?
S-[3-(2-chloro-3-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate has a molecular weight of 290.77 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(2-chloro-3-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate is sourced from PubChem (CID 170823162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).