[(1S)-1,3-diphenylpropoxy]methanethioic S-acid

C16H16O2S — CID 146180519

IUPAC[(1S)-1,3-diphenylpropoxy]methanethioic S-acid
SMILESO=C(S)O[C@@H](CCc1ccccc1)c1ccccc1
InChIInChI=1S/C16H16O2S/c17-16(19)18-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,17,19)/t15-/m0/s1
InChIKeyICDXVGXLFXBOMG-HNNXBMFYSA-N
MW272.37 g/mol
LogP4.43
Rot. Bonds5

About [(1S)-1,3-diphenylpropoxy]methanethioic S-acid

[(1S)-1,3-diphenylpropoxy]methanethioic S-acid (PubChem CID 146180519) has the molecular formula C16H16O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is [(1S)-1,3-diphenylpropoxy]methanethioic S-acid.

Molecular Properties

Compound Name[(1S)-1,3-diphenylpropoxy]methanethioic S-acid
PubChem CID146180519
Molecular FormulaC16H16O2S
Molecular Weight272.37 g/mol
Exact Mass272.09
IUPAC Name[(1S)-1,3-diphenylpropoxy]methanethioic S-acid
SMILESO=C(S)O[C@@H](CCc1ccccc1)c1ccccc1
InChIInChI=1S/C16H16O2S/c17-16(19)18-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,17,19)/t15-/m0/s1
InChIKeyICDXVGXLFXBOMG-HNNXBMFYSA-N
XLogP4.43
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1,3-diphenylpropyl carbamate
CID 154100927
N-(1,3-diphenylpropoxy)-N-methylmethanamine
CID 13095117
O-(1,3-diphenylpropyl) pyrrolidine-1-carbothioate
CID 86100498
phenyl-[4-(3-phenyl-1-phenylmethoxypropyl)phenyl]methanone
CID 102460465
(2S)-2,5-diphenylpentanoic acid
CID 7054365
(3R)-3,5-diphenylpentanoic acid
CID 821797
2-acetyloxy-5-phenylpentanethioic S-acid
CID 19046783
(1R)-1,3-diphenylpropan-1-ol
CID 11845542
(2S)-2-amino-5-phenylpentanethioic S-acid
CID 57090129
(1-acetyloxy-4-phenylbutyl) acetate
CID 15889700
1-fluoro-4-[3-[3-(4-fluorophenyl)-1-phenylpropoxy]-3-phenylpropyl]benzene
CID 141324815
[1-(4-acetylphenyl)-4-phenylbutyl] benzoate
CID 102495089

Frequently Asked Questions

What is the IUPAC name of [(1S)-1,3-diphenylpropoxy]methanethioic S-acid?
The IUPAC name of [(1S)-1,3-diphenylpropoxy]methanethioic S-acid (CID 146180519) is [(1S)-1,3-diphenylpropoxy]methanethioic S-acid.
What is the SMILES notation for [(1S)-1,3-diphenylpropoxy]methanethioic S-acid?
The canonical SMILES for [(1S)-1,3-diphenylpropoxy]methanethioic S-acid is O=C(S)O[C@@H](CCc1ccccc1)c1ccccc1.
What is the InChIKey of [(1S)-1,3-diphenylpropoxy]methanethioic S-acid?
The InChIKey is ICDXVGXLFXBOMG-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H16O2S/c17-16(19)18-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,17,19)/t15-/m0/s1.
What are the key properties of [(1S)-1,3-diphenylpropoxy]methanethioic S-acid?
[(1S)-1,3-diphenylpropoxy]methanethioic S-acid has a molecular weight of 272.37 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1,3-diphenylpropoxy]methanethioic S-acid is sourced from PubChem (CID 146180519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).