2-acetyloxy-5-phenylpentanethioic S-acid

C13H16O3S — CID 19046783

IUPAC2-acetyloxy-5-phenylpentanethioic S-acid
SMILESCC(=O)OC(CCCc1ccccc1)C(=O)S
InChIInChI=1S/C13H16O3S/c1-10(14)16-12(13(15)17)9-5-8-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-9H2,1H3,(H,15,17)
InChIKeyIPSZZJMOBPBGLC-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.40
Rot. Bonds6

About 2-acetyloxy-5-phenylpentanethioic S-acid

2-acetyloxy-5-phenylpentanethioic S-acid (PubChem CID 19046783) has the molecular formula C13H16O3S and a molecular weight of 252.34 g/mol. Its IUPAC name is 2-acetyloxy-5-phenylpentanethioic S-acid.

Molecular Properties

Compound Name2-acetyloxy-5-phenylpentanethioic S-acid
PubChem CID19046783
Molecular FormulaC13H16O3S
Molecular Weight252.34 g/mol
Exact Mass252.08
IUPAC Name2-acetyloxy-5-phenylpentanethioic S-acid
SMILESCC(=O)OC(CCCc1ccccc1)C(=O)S
InChIInChI=1S/C13H16O3S/c1-10(14)16-12(13(15)17)9-5-8-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-9H2,1H3,(H,15,17)
InChIKeyIPSZZJMOBPBGLC-UHFFFAOYSA-N
XLogP2.40
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-acetyloxy-4-phenylbutyl) acetate
CID 15889700
(4-oxo-1-phenylhexan-3-yl) acetate
CID 71337403
(2S)-2-amino-5-phenylpentanethioic S-acid
CID 57090129
[(2S)-1-dimethoxyphosphoryl-5-phenylpentan-2-yl] acetate
CID 101164851
3-methyl-6-phenylhexan-2-one
CID 59396975
6-phenylhexan-2-yl hydrogen carbonate
CID 67179658
1-phenylnonan-4-yl hydrogen carbonate
CID 67178650
ethane;(3-oxo-1-phenylbutan-2-yl) acetate
CID 143592709
5-phenylpentan-2-one
CID 16701
5-phenylpent-1-yn-3-yl acetate
CID 10035749
[2-(cyclobutylidenemethyl)-5-phenylpent-1-en-3-yl] acetate
CID 102029933
[4-(difluoromethylidene)-1-phenylnonan-3-yl] acetate
CID 11130694

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-5-phenylpentanethioic S-acid?
The IUPAC name of 2-acetyloxy-5-phenylpentanethioic S-acid (CID 19046783) is 2-acetyloxy-5-phenylpentanethioic S-acid.
What is the SMILES notation for 2-acetyloxy-5-phenylpentanethioic S-acid?
The canonical SMILES for 2-acetyloxy-5-phenylpentanethioic S-acid is CC(=O)OC(CCCc1ccccc1)C(=O)S.
What is the InChIKey of 2-acetyloxy-5-phenylpentanethioic S-acid?
The InChIKey is IPSZZJMOBPBGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-10(14)16-12(13(15)17)9-5-8-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-9H2,1H3,(H,15,17).
What are the key properties of 2-acetyloxy-5-phenylpentanethioic S-acid?
2-acetyloxy-5-phenylpentanethioic S-acid has a molecular weight of 252.34 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-5-phenylpentanethioic S-acid is sourced from PubChem (CID 19046783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).