S-[3-(2H-benzotriazol-5-yl)-2,3-dihydroxypropyl] ethanethioate

C11H13N3O3S — CID 170822119

IUPACS-[3-(2H-benzotriazol-5-yl)-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1ccc2n[nH]nc2c1
InChIInChI=1S/C11H13N3O3S/c1-6(15)18-5-10(16)11(17)7-2-3-8-9(4-7)13-14-12-8/h2-4,10-11,16-17H,5H2,1H3,(H,12,13,14)
InChIKeyCUWQZJFUGDBYGS-UHFFFAOYSA-N
MW267.31 g/mol
LogP0.63
Rot. Bonds4

About S-[3-(2H-benzotriazol-5-yl)-2,3-dihydroxypropyl] ethanethioate

S-[3-(2H-benzotriazol-5-yl)-2,3-dihydroxypropyl] ethanethioate (PubChem CID 170822119) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is S-[3-(2H-benzotriazol-5-yl)-2,3-dihydroxypropyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(2H-benzotriazol-5-yl)-2,3-dihydroxypropyl] ethanethioate
PubChem CID170822119
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC NameS-[3-(2H-benzotriazol-5-yl)-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1ccc2n[nH]nc2c1
InChIInChI=1S/C11H13N3O3S/c1-6(15)18-5-10(16)11(17)7-2-3-8-9(4-7)13-14-12-8/h2-4,10-11,16-17H,5H2,1H3,(H,12,13,14)
InChIKeyCUWQZJFUGDBYGS-UHFFFAOYSA-N
XLogP0.63
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 50.63
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-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821482
S-[3-(4-aminophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821430
S-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821454
S-[2,3-dihydroxy-3-(4-iodophenyl)propyl] ethanethioate
CID 170823203
S-[3-(3-fluoro-4-methylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821477
S-[3-(4-amino-3-methylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821657
S-[3-[4-fluoro-3-(hydroxymethyl)phenyl]-2,3-dihydroxypropyl] ethanethioate
CID 170821836
4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-fluorobenzoic acid
CID 170822207
5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-fluorobenzoic acid
CID 170822194
S-[3-(3-formyl-4-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822217
S-[2,3-dihydroxy-3-(3-methylsulfanylphenyl)propyl] ethanethioate
CID 170821473
S-[3-(3-ethylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821493

Frequently Asked Questions

What is the IUPAC name of S-[3-(2H-benzotriazol-5-yl)-2,3-dihydroxypropyl] ethanethioate?
The IUPAC name of S-[3-(2H-benzotriazol-5-yl)-2,3-dihydroxypropyl] ethanethioate (CID 170822119) is S-[3-(2H-benzotriazol-5-yl)-2,3-dihydroxypropyl] ethanethioate.
What is the SMILES notation for S-[3-(2H-benzotriazol-5-yl)-2,3-dihydroxypropyl] ethanethioate?
The canonical SMILES for S-[3-(2H-benzotriazol-5-yl)-2,3-dihydroxypropyl] ethanethioate is CC(=O)SCC(O)C(O)c1ccc2n[nH]nc2c1.
What is the InChIKey of S-[3-(2H-benzotriazol-5-yl)-2,3-dihydroxypropyl] ethanethioate?
The InChIKey is CUWQZJFUGDBYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S/c1-6(15)18-5-10(16)11(17)7-2-3-8-9(4-7)13-14-12-8/h2-4,10-11,16-17H,5H2,1H3,(H,12,13,14).
What are the key properties of S-[3-(2H-benzotriazol-5-yl)-2,3-dihydroxypropyl] ethanethioate?
S-[3-(2H-benzotriazol-5-yl)-2,3-dihydroxypropyl] ethanethioate has a molecular weight of 267.31 g/mol, XLogP of 0.63, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(2H-benzotriazol-5-yl)-2,3-dihydroxypropyl] ethanethioate is sourced from PubChem (CID 170822119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).