O-methyl 4-[(2R)-2,3-dihydroxypropyl]-3-methylsulfonylbenzenecarbothioate

C12H16O5S2 — CID 22877130

IUPACO-methyl 4-[(2R)-2,3-dihydroxypropyl]-3-methylsulfonylbenzenecarbothioate
SMILESCOC(=S)c1ccc(C[C@@H](O)CO)c(S(C)(=O)=O)c1
InChIInChI=1S/C12H16O5S2/c1-17-12(18)9-4-3-8(5-10(14)7-13)11(6-9)19(2,15)16/h3-4,6,10,13-14H,5,7H2,1-2H3/t10-/m1/s1
InChIKeyBMCNIDVKIFBBIU-SNVBAGLBSA-N
MW304.39 g/mol
LogP0.31
Rot. Bonds5

About O-methyl 4-[(2R)-2,3-dihydroxypropyl]-3-methylsulfonylbenzenecarbothioate

O-methyl 4-[(2R)-2,3-dihydroxypropyl]-3-methylsulfonylbenzenecarbothioate (PubChem CID 22877130) has the molecular formula C12H16O5S2 and a molecular weight of 304.39 g/mol. Its IUPAC name is O-methyl 4-[(2R)-2,3-dihydroxypropyl]-3-methylsulfonylbenzenecarbothioate.

Molecular Properties

Compound NameO-methyl 4-[(2R)-2,3-dihydroxypropyl]-3-methylsulfonylbenzenecarbothioate
PubChem CID22877130
Molecular FormulaC12H16O5S2
Molecular Weight304.39 g/mol
Exact Mass304.04
IUPAC NameO-methyl 4-[(2R)-2,3-dihydroxypropyl]-3-methylsulfonylbenzenecarbothioate
SMILESCOC(=S)c1ccc(C[C@@H](O)CO)c(S(C)(=O)=O)c1
InChIInChI=1S/C12H16O5S2/c1-17-12(18)9-4-3-8(5-10(14)7-13)11(6-9)19(2,15)16/h3-4,6,10,13-14H,5,7H2,1-2H3/t10-/m1/s1
InChIKeyBMCNIDVKIFBBIU-SNVBAGLBSA-N
XLogP0.31
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-3-methylsulfonylbenzoic acid
CID 22597779
3-(4-hydroxy-2,3-dimethoxyphenyl)propane-1,2-diol
CID 101015191
1-(2,3-dimethoxy-4-methylsulfonylphenyl)propan-2-ol
CID 117438463
methanesulfonic acid;propane-1,2,3-triol
CID 71359937
4-ethynyl-1-(2-methylpropyl)-2-methylsulfonylbenzene
CID 54389240
1-(2-chloro-3-methylbutyl)-2,4-bis(methylsulfonyl)benzene
CID 63203249
3-anthracen-1-ylpropane-1,2-diol
CID 175541377
1-[4-(2,3-dihydroxypropylamino)-3-methoxyphenyl]ethanone
CID 168597111
3-(2-fluoro-5-methylsulfonylanilino)propane-1,2-diol
CID 168593347
2-methoxy-1-(4-methoxy-3-methylsulfonylphenyl)ethanone
CID 66871472
methyl 3-methylsulfonyl-4-prop-1-en-2-ylbenzoate
CID 11831969
3-(2,3-dihydroxypropylsulfamoyl)-4,5-dimethylbenzoic acid
CID 66169951

Frequently Asked Questions

What is the IUPAC name of O-methyl 4-[(2R)-2,3-dihydroxypropyl]-3-methylsulfonylbenzenecarbothioate?
The IUPAC name of O-methyl 4-[(2R)-2,3-dihydroxypropyl]-3-methylsulfonylbenzenecarbothioate (CID 22877130) is O-methyl 4-[(2R)-2,3-dihydroxypropyl]-3-methylsulfonylbenzenecarbothioate.
What is the SMILES notation for O-methyl 4-[(2R)-2,3-dihydroxypropyl]-3-methylsulfonylbenzenecarbothioate?
The canonical SMILES for O-methyl 4-[(2R)-2,3-dihydroxypropyl]-3-methylsulfonylbenzenecarbothioate is COC(=S)c1ccc(C[C@@H](O)CO)c(S(C)(=O)=O)c1.
What is the InChIKey of O-methyl 4-[(2R)-2,3-dihydroxypropyl]-3-methylsulfonylbenzenecarbothioate?
The InChIKey is BMCNIDVKIFBBIU-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H16O5S2/c1-17-12(18)9-4-3-8(5-10(14)7-13)11(6-9)19(2,15)16/h3-4,6,10,13-14H,5,7H2,1-2H3/t10-/m1/s1.
What are the key properties of O-methyl 4-[(2R)-2,3-dihydroxypropyl]-3-methylsulfonylbenzenecarbothioate?
O-methyl 4-[(2R)-2,3-dihydroxypropyl]-3-methylsulfonylbenzenecarbothioate has a molecular weight of 304.39 g/mol, XLogP of 0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl 4-[(2R)-2,3-dihydroxypropyl]-3-methylsulfonylbenzenecarbothioate is sourced from PubChem (CID 22877130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).