2-acetylsulfanyloctanoic acid

C10H18O3S — CID 87865763

IUPAC2-acetylsulfanyloctanoic acid
SMILESCCCCCCC(SC(C)=O)C(=O)O
InChIInChI=1S/C10H18O3S/c1-3-4-5-6-7-9(10(12)13)14-8(2)11/h9H,3-7H2,1-2H3,(H,12,13)
InChIKeyJWTITYMFJZOBFR-UHFFFAOYSA-N
MW218.32 g/mol
LogP2.69
Rot. Bonds7

About 2-acetylsulfanyloctanoic acid

2-acetylsulfanyloctanoic acid (PubChem CID 87865763) has the molecular formula C10H18O3S and a molecular weight of 218.32 g/mol. Its IUPAC name is 2-acetylsulfanyloctanoic acid.

Molecular Properties

Compound Name2-acetylsulfanyloctanoic acid
PubChem CID87865763
Molecular FormulaC10H18O3S
Molecular Weight218.32 g/mol
Exact Mass218.10
IUPAC Name2-acetylsulfanyloctanoic acid
SMILESCCCCCCC(SC(C)=O)C(=O)O
InChIInChI=1S/C10H18O3S/c1-3-4-5-6-7-9(10(12)13)14-8(2)11/h9H,3-7H2,1-2H3,(H,12,13)
InChIKeyJWTITYMFJZOBFR-UHFFFAOYSA-N
XLogP2.69
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-acetylsulfanylhexadecanoic acid
CID 118540049
2-(disulfanyl)undecanoic acid
CID 141134251
S-pentadecan-7-yl ethanethioate
CID 171608325
2-tridecanoylsulfanylpentanoic acid
CID 175528257
2-dodecylsulfanylhexanoic acid
CID 89266983
2-hexadecylsulfanylhexanoic acid
CID 58722589
2-phenylsulfanyltetradecanoic acid
CID 15555175
3-methylsulfanyldecan-2-one
CID 13111915
2-nonacosylpropanedioic acid
CID 19851286
2-octylpropanedioic acid
CID 12972
2-icosylpropanedioic acid
CID 11582738
2-(2-hexadecanoyloxy-2-oxoethyl)sulfanylicosanoic acid
CID 174999427

Frequently Asked Questions

What is the IUPAC name of 2-acetylsulfanyloctanoic acid?
The IUPAC name of 2-acetylsulfanyloctanoic acid (CID 87865763) is 2-acetylsulfanyloctanoic acid.
What is the SMILES notation for 2-acetylsulfanyloctanoic acid?
The canonical SMILES for 2-acetylsulfanyloctanoic acid is CCCCCCC(SC(C)=O)C(=O)O.
What is the InChIKey of 2-acetylsulfanyloctanoic acid?
The InChIKey is JWTITYMFJZOBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3S/c1-3-4-5-6-7-9(10(12)13)14-8(2)11/h9H,3-7H2,1-2H3,(H,12,13).
What are the key properties of 2-acetylsulfanyloctanoic acid?
2-acetylsulfanyloctanoic acid has a molecular weight of 218.32 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetylsulfanyloctanoic acid is sourced from PubChem (CID 87865763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).