S-[3-(2-carbamoyl-4-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate

C13H17NO5S — CID 170822606

IUPACS-[3-(2-carbamoyl-4-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
SMILESCOc1ccc(C(O)C(O)CSC(C)=O)c(C(N)=O)c1
InChIInChI=1S/C13H17NO5S/c1-7(15)20-6-11(16)12(17)9-4-3-8(19-2)5-10(9)13(14)18/h3-5,11-12,16-17H,6H2,1-2H3,(H2,14,18)
InChIKeyCXFRSIMRJYFSGC-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.47
Rot. Bonds6

About S-[3-(2-carbamoyl-4-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate

S-[3-(2-carbamoyl-4-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate (PubChem CID 170822606) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is S-[3-(2-carbamoyl-4-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(2-carbamoyl-4-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
PubChem CID170822606
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC NameS-[3-(2-carbamoyl-4-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
SMILESCOc1ccc(C(O)C(O)CSC(C)=O)c(C(N)=O)c1
InChIInChI=1S/C13H17NO5S/c1-7(15)20-6-11(16)12(17)9-4-3-8(19-2)5-10(9)13(14)18/h3-5,11-12,16-17H,6H2,1-2H3,(H2,14,18)
InChIKeyCXFRSIMRJYFSGC-UHFFFAOYSA-N
XLogP0.47
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

S-[2,3-dihydroxy-3-(4-methoxy-2-methylphenyl)propyl] ethanethioate
CID 170821864
S-[3-(2-amino-5-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822050
2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methoxybenzamide
CID 171899846
S-[3-(2-bromo-5-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823163
2-(4-chloro-1,2-dihydroxybutyl)-5-methoxybenzamide
CID 171894472
2-(3-acetylsulfanyl-1,2-dihydroxypropyl)-5-aminobenzoic acid
CID 170822400
2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methoxybenzoic acid
CID 171899788
4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-3-methoxybenzoic acid
CID 170822538
2-(3-amino-1,2-dihydroxypropyl)-5-methoxybenzohydrazide
CID 170828917
2-(4-amino-1,2-dihydroxybutyl)-5-methoxybenzoic acid
CID 171881871
S-[3-(4-ethoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821885
S-[3-(2-amino-4-fluorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821639

Frequently Asked Questions

What is the IUPAC name of S-[3-(2-carbamoyl-4-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate?
The IUPAC name of S-[3-(2-carbamoyl-4-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate (CID 170822606) is S-[3-(2-carbamoyl-4-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate.
What is the SMILES notation for S-[3-(2-carbamoyl-4-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate?
The canonical SMILES for S-[3-(2-carbamoyl-4-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate is COc1ccc(C(O)C(O)CSC(C)=O)c(C(N)=O)c1.
What is the InChIKey of S-[3-(2-carbamoyl-4-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate?
The InChIKey is CXFRSIMRJYFSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-7(15)20-6-11(16)12(17)9-4-3-8(19-2)5-10(9)13(14)18/h3-5,11-12,16-17H,6H2,1-2H3,(H2,14,18).
What are the key properties of S-[3-(2-carbamoyl-4-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate?
S-[3-(2-carbamoyl-4-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate has a molecular weight of 299.35 g/mol, XLogP of 0.47, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(2-carbamoyl-4-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate is sourced from PubChem (CID 170822606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).