2-acetyloctanethioic S-acid

C10H18O2S — CID 141253674

IUPAC2-acetyloctanethioic S-acid
SMILESCCCCCCC(C(C)=O)C(=O)S
InChIInChI=1S/C10H18O2S/c1-3-4-5-6-7-9(8(2)11)10(12)13/h9H,3-7H2,1-2H3,(H,12,13)
InChIKeyVWUCKARAZAYZGM-UHFFFAOYSA-N
MW202.32 g/mol
LogP2.62
Rot. Bonds7

About 2-acetyloctanethioic S-acid

2-acetyloctanethioic S-acid (PubChem CID 141253674) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is 2-acetyloctanethioic S-acid.

Molecular Properties

Compound Name2-acetyloctanethioic S-acid
PubChem CID141253674
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC Name2-acetyloctanethioic S-acid
SMILESCCCCCCC(C(C)=O)C(=O)S
InChIInChI=1S/C10H18O2S/c1-3-4-5-6-7-9(8(2)11)10(12)13/h9H,3-7H2,1-2H3,(H,12,13)
InChIKeyVWUCKARAZAYZGM-UHFFFAOYSA-N
XLogP2.62
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

iron(3+);tris(3-pentylpentane-2,4-dione)
CID 159636722
ethyl 2-acetyltridecanoate
CID 539486
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CID 22342279
aluminum tris(2-acetylhexadecanoate)
CID 22342207
2-acetyloctanethioamide
CID 141048820
methyl 2-acetyloctadecanoate
CID 88766742
3-dodecyl-2-methylicosanethioic S-acid
CID 87328108
2-nonacosylpropanedioic acid
CID 19851286
2-octylpropanedioic acid
CID 12972
2-icosylpropanedioic acid
CID 11582738
acetyl 2-acetyldodecanoate
CID 18547339
2-(8-nonyl-9-octyloctadecyl)propanedioic acid
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Frequently Asked Questions

What is the IUPAC name of 2-acetyloctanethioic S-acid?
The IUPAC name of 2-acetyloctanethioic S-acid (CID 141253674) is 2-acetyloctanethioic S-acid.
What is the SMILES notation for 2-acetyloctanethioic S-acid?
The canonical SMILES for 2-acetyloctanethioic S-acid is CCCCCCC(C(C)=O)C(=O)S.
What is the InChIKey of 2-acetyloctanethioic S-acid?
The InChIKey is VWUCKARAZAYZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S/c1-3-4-5-6-7-9(8(2)11)10(12)13/h9H,3-7H2,1-2H3,(H,12,13).
What are the key properties of 2-acetyloctanethioic S-acid?
2-acetyloctanethioic S-acid has a molecular weight of 202.32 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloctanethioic S-acid is sourced from PubChem (CID 141253674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).