S-[2,3-dihydroxy-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]propyl] ethanethioate

C16H20N2O4S — CID 170823130

IUPACS-[2,3-dihydroxy-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]propyl] ethanethioate
SMILESCOc1ccc(C(O)C(O)CSC(C)=O)cc1Cn1cccn1
InChIInChI=1S/C16H20N2O4S/c1-11(19)23-10-14(20)16(21)12-4-5-15(22-2)13(8-12)9-18-7-3-6-17-18/h3-8,14,16,20-21H,9-10H2,1-2H3
InChIKeyKNUITTQHDZUVPZ-UHFFFAOYSA-N
MW336.41 g/mol
LogP1.61
Rot. Bonds7

About S-[2,3-dihydroxy-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]propyl] ethanethioate

S-[2,3-dihydroxy-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]propyl] ethanethioate (PubChem CID 170823130) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is S-[2,3-dihydroxy-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]propyl] ethanethioate.

Molecular Properties

Compound NameS-[2,3-dihydroxy-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]propyl] ethanethioate
PubChem CID170823130
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC NameS-[2,3-dihydroxy-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]propyl] ethanethioate
SMILESCOc1ccc(C(O)C(O)CSC(C)=O)cc1Cn1cccn1
InChIInChI=1S/C16H20N2O4S/c1-11(19)23-10-14(20)16(21)12-4-5-15(22-2)13(8-12)9-18-7-3-6-17-18/h3-8,14,16,20-21H,9-10H2,1-2H3
InChIKeyKNUITTQHDZUVPZ-UHFFFAOYSA-N
XLogP1.61
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]ethanamine
CID 93342575
S-[3-(3-formyl-4-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822217
methyl 3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816111
S-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821482
(E)-1-(3,4-dimethoxyphenyl)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]prop-2-en-1-one
CID 19561057
S-[4-(3,4-dimethoxyphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876182
S-[3-[4-fluoro-3-(hydroxymethyl)phenyl]-2,3-dihydroxypropyl] ethanethioate
CID 170821836
S-[3-(3-ethylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821493
S-[3-(3,4-difluoro-5-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822281
S-[3-(4-aminophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821430
1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-N-(thiophen-2-ylmethyl)ethanamine
CID 71968625
S-[3-(2H-benzotriazol-5-yl)-2,3-dihydroxypropyl] ethanethioate
CID 170822119

Frequently Asked Questions

What is the IUPAC name of S-[2,3-dihydroxy-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]propyl] ethanethioate?
The IUPAC name of S-[2,3-dihydroxy-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]propyl] ethanethioate (CID 170823130) is S-[2,3-dihydroxy-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]propyl] ethanethioate.
What is the SMILES notation for S-[2,3-dihydroxy-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]propyl] ethanethioate?
The canonical SMILES for S-[2,3-dihydroxy-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]propyl] ethanethioate is COc1ccc(C(O)C(O)CSC(C)=O)cc1Cn1cccn1.
What is the InChIKey of S-[2,3-dihydroxy-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]propyl] ethanethioate?
The InChIKey is KNUITTQHDZUVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-11(19)23-10-14(20)16(21)12-4-5-15(22-2)13(8-12)9-18-7-3-6-17-18/h3-8,14,16,20-21H,9-10H2,1-2H3.
What are the key properties of S-[2,3-dihydroxy-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]propyl] ethanethioate?
S-[2,3-dihydroxy-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]propyl] ethanethioate has a molecular weight of 336.41 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2,3-dihydroxy-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]propyl] ethanethioate is sourced from PubChem (CID 170823130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).