S-[3-(2-amino-5-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate

C12H17NO4S — CID 170822050

IUPACS-[3-(2-amino-5-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
SMILESCOc1ccc(N)c(C(O)C(O)CSC(C)=O)c1
InChIInChI=1S/C12H17NO4S/c1-7(14)18-6-11(15)12(16)9-5-8(17-2)3-4-10(9)13/h3-5,11-12,15-16H,6,13H2,1-2H3
InChIKeyKSDTZTYMFJBGLE-UHFFFAOYSA-N
MW271.34 g/mol
LogP0.95
Rot. Bonds5

About S-[3-(2-amino-5-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate

S-[3-(2-amino-5-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate (PubChem CID 170822050) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is S-[3-(2-amino-5-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(2-amino-5-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
PubChem CID170822050
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC NameS-[3-(2-amino-5-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
SMILESCOc1ccc(N)c(C(O)C(O)CSC(C)=O)c1
InChIInChI=1S/C12H17NO4S/c1-7(14)18-6-11(15)12(16)9-5-8(17-2)3-4-10(9)13/h3-5,11-12,15-16H,6,13H2,1-2H3
InChIKeyKSDTZTYMFJBGLE-UHFFFAOYSA-N
XLogP0.95
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

S-[3-(2-bromo-5-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823163
S-[2,3-dihydroxy-3-(4-methoxy-2-methylphenyl)propyl] ethanethioate
CID 170821864
S-[3-(2-carbamoyl-4-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822606
S-[3-(2-amino-5-bromophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823031
N-[3-(2-amino-5-methoxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170830174
1-(2-amino-5-methoxyphenyl)-2-methylpropan-1-ol
CID 105449197
S-[3-(2-amino-4-fluorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821639
S-[3-(2,3-diaminophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821597
S-[3-[4-(4-aminophenoxy)phenyl]-2,3-dihydroxypropyl] ethanethioate
CID 170822954
2-(3-acetylsulfanyl-1,2-dihydroxypropyl)-5-aminobenzoic acid
CID 170822400
S-[3-(4-amino-3-methylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821657
S-[3-(4-ethoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821885

Frequently Asked Questions

What is the IUPAC name of S-[3-(2-amino-5-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate?
The IUPAC name of S-[3-(2-amino-5-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate (CID 170822050) is S-[3-(2-amino-5-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate.
What is the SMILES notation for S-[3-(2-amino-5-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate?
The canonical SMILES for S-[3-(2-amino-5-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate is COc1ccc(N)c(C(O)C(O)CSC(C)=O)c1.
What is the InChIKey of S-[3-(2-amino-5-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate?
The InChIKey is KSDTZTYMFJBGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-7(14)18-6-11(15)12(16)9-5-8(17-2)3-4-10(9)13/h3-5,11-12,15-16H,6,13H2,1-2H3.
What are the key properties of S-[3-(2-amino-5-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate?
S-[3-(2-amino-5-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate has a molecular weight of 271.34 g/mol, XLogP of 0.95, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(2-amino-5-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate is sourced from PubChem (CID 170822050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).