S-[3-(4-chloro-2,6-dimethylphenyl)-2,3-dihydroxypropyl] ethanethioate

C13H17ClO3S — CID 170821765

IUPACS-[3-(4-chloro-2,6-dimethylphenyl)-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1c(C)cc(Cl)cc1C
InChIInChI=1S/C13H17ClO3S/c1-7-4-10(14)5-8(2)12(7)13(17)11(16)6-18-9(3)15/h4-5,11,13,16-17H,6H2,1-3H3
InChIKeyDKQBVIZCEWINJF-UHFFFAOYSA-N
MW288.80 g/mol
LogP2.63
Rot. Bonds4

About S-[3-(4-chloro-2,6-dimethylphenyl)-2,3-dihydroxypropyl] ethanethioate

S-[3-(4-chloro-2,6-dimethylphenyl)-2,3-dihydroxypropyl] ethanethioate (PubChem CID 170821765) has the molecular formula C13H17ClO3S and a molecular weight of 288.80 g/mol. Its IUPAC name is S-[3-(4-chloro-2,6-dimethylphenyl)-2,3-dihydroxypropyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(4-chloro-2,6-dimethylphenyl)-2,3-dihydroxypropyl] ethanethioate
PubChem CID170821765
Molecular FormulaC13H17ClO3S
Molecular Weight288.80 g/mol
Exact Mass288.06
IUPAC NameS-[3-(4-chloro-2,6-dimethylphenyl)-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1c(C)cc(Cl)cc1C
InChIInChI=1S/C13H17ClO3S/c1-7-4-10(14)5-8(2)12(7)13(17)11(16)6-18-9(3)15/h4-5,11,13,16-17H,6H2,1-3H3
InChIKeyDKQBVIZCEWINJF-UHFFFAOYSA-N
XLogP2.63
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[2,3-dihydroxy-3-(2,4,6-trichlorophenyl)propyl] ethanethioate
CID 170823146
N-[3-(4-chloro-2,6-dimethylphenyl)-2,3-dihydroxypropyl]acetamide
CID 170829889
S-[2,3-dihydroxy-3-(3,4,5-trichlorophenyl)propyl] ethanethioate
CID 170821757
S-[3,4-dihydroxy-4-(2,4,6-trimethylphenyl)butyl] ethanethioate
CID 171875724
S-[3-(3-bromo-5-chloro-2-hydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823168
S-[3-(2-chloro-5-fluoro-4-methylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821779
S-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821482
S-[3-(5-chloro-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821398
S-[3-(2-bromo-5-chlorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823012
S-[2,3-dihydroxy-3-(2-methylnaphthalen-1-yl)propyl] ethanethioate
CID 170822663
S-[3-(2-chloro-6-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823155
S-[2,3-dihydroxy-3-(5-methyl-2,3-dioxo-1H-indol-4-yl)propyl] ethanethioate
CID 170822766

Frequently Asked Questions

What is the IUPAC name of S-[3-(4-chloro-2,6-dimethylphenyl)-2,3-dihydroxypropyl] ethanethioate?
The IUPAC name of S-[3-(4-chloro-2,6-dimethylphenyl)-2,3-dihydroxypropyl] ethanethioate (CID 170821765) is S-[3-(4-chloro-2,6-dimethylphenyl)-2,3-dihydroxypropyl] ethanethioate.
What is the SMILES notation for S-[3-(4-chloro-2,6-dimethylphenyl)-2,3-dihydroxypropyl] ethanethioate?
The canonical SMILES for S-[3-(4-chloro-2,6-dimethylphenyl)-2,3-dihydroxypropyl] ethanethioate is CC(=O)SCC(O)C(O)c1c(C)cc(Cl)cc1C.
What is the InChIKey of S-[3-(4-chloro-2,6-dimethylphenyl)-2,3-dihydroxypropyl] ethanethioate?
The InChIKey is DKQBVIZCEWINJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3S/c1-7-4-10(14)5-8(2)12(7)13(17)11(16)6-18-9(3)15/h4-5,11,13,16-17H,6H2,1-3H3.
What are the key properties of S-[3-(4-chloro-2,6-dimethylphenyl)-2,3-dihydroxypropyl] ethanethioate?
S-[3-(4-chloro-2,6-dimethylphenyl)-2,3-dihydroxypropyl] ethanethioate has a molecular weight of 288.80 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(4-chloro-2,6-dimethylphenyl)-2,3-dihydroxypropyl] ethanethioate is sourced from PubChem (CID 170821765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).