1-[5-chloro-3-(2,3-dihydroxypropylsulfanylmethyl)-2-hydroxyphenyl]ethanone

C12H15ClO4S — CID 79670884

IUPAC1-[5-chloro-3-(2,3-dihydroxypropylsulfanylmethyl)-2-hydroxyphenyl]ethanone
SMILESCC(=O)c1cc(Cl)cc(CSCC(O)CO)c1O
InChIInChI=1S/C12H15ClO4S/c1-7(15)11-3-9(13)2-8(12(11)17)5-18-6-10(16)4-14/h2-3,10,14,16-17H,4-6H2,1H3
InChIKeyCKSRHSYHBNBOEN-UHFFFAOYSA-N
MW290.77 g/mol
LogP1.83
Rot. Bonds6

About 1-[5-chloro-3-(2,3-dihydroxypropylsulfanylmethyl)-2-hydroxyphenyl]ethanone

1-[5-chloro-3-(2,3-dihydroxypropylsulfanylmethyl)-2-hydroxyphenyl]ethanone (PubChem CID 79670884) has the molecular formula C12H15ClO4S and a molecular weight of 290.77 g/mol. Its IUPAC name is 1-[5-chloro-3-(2,3-dihydroxypropylsulfanylmethyl)-2-hydroxyphenyl]ethanone.

Molecular Properties

Compound Name1-[5-chloro-3-(2,3-dihydroxypropylsulfanylmethyl)-2-hydroxyphenyl]ethanone
PubChem CID79670884
Molecular FormulaC12H15ClO4S
Molecular Weight290.77 g/mol
Exact Mass290.04
IUPAC Name1-[5-chloro-3-(2,3-dihydroxypropylsulfanylmethyl)-2-hydroxyphenyl]ethanone
SMILESCC(=O)c1cc(Cl)cc(CSCC(O)CO)c1O
InChIInChI=1S/C12H15ClO4S/c1-7(15)11-3-9(13)2-8(12(11)17)5-18-6-10(16)4-14/h2-3,10,14,16-17H,4-6H2,1H3
InChIKeyCKSRHSYHBNBOEN-UHFFFAOYSA-N
XLogP1.83
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.77
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-3-(2,3-dihydroxypropylsulfanylmethyl)-2-hydroxyphenyl]ethanone?
The IUPAC name of 1-[5-chloro-3-(2,3-dihydroxypropylsulfanylmethyl)-2-hydroxyphenyl]ethanone (CID 79670884) is 1-[5-chloro-3-(2,3-dihydroxypropylsulfanylmethyl)-2-hydroxyphenyl]ethanone.
What is the SMILES notation for 1-[5-chloro-3-(2,3-dihydroxypropylsulfanylmethyl)-2-hydroxyphenyl]ethanone?
The canonical SMILES for 1-[5-chloro-3-(2,3-dihydroxypropylsulfanylmethyl)-2-hydroxyphenyl]ethanone is CC(=O)c1cc(Cl)cc(CSCC(O)CO)c1O.
What is the InChIKey of 1-[5-chloro-3-(2,3-dihydroxypropylsulfanylmethyl)-2-hydroxyphenyl]ethanone?
The InChIKey is CKSRHSYHBNBOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO4S/c1-7(15)11-3-9(13)2-8(12(11)17)5-18-6-10(16)4-14/h2-3,10,14,16-17H,4-6H2,1H3.
What are the key properties of 1-[5-chloro-3-(2,3-dihydroxypropylsulfanylmethyl)-2-hydroxyphenyl]ethanone?
1-[5-chloro-3-(2,3-dihydroxypropylsulfanylmethyl)-2-hydroxyphenyl]ethanone has a molecular weight of 290.77 g/mol, XLogP of 1.83, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-3-(2,3-dihydroxypropylsulfanylmethyl)-2-hydroxyphenyl]ethanone is sourced from PubChem (CID 79670884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).