2-acetylsulfanylhexadecanoic acid

C18H34O3S — CID 118540049

IUPAC2-acetylsulfanylhexadecanoic acid
SMILESCCCCCCCCCCCCCCC(SC(C)=O)C(=O)O
InChIInChI=1S/C18H34O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(18(20)21)22-16(2)19/h17H,3-15H2,1-2H3,(H,20,21)
InChIKeyUQILKXHPIQBLRB-UHFFFAOYSA-N
MW330.53 g/mol
LogP5.81
Rot. Bonds15

About 2-acetylsulfanylhexadecanoic acid

2-acetylsulfanylhexadecanoic acid (PubChem CID 118540049) has the molecular formula C18H34O3S and a molecular weight of 330.53 g/mol. Its IUPAC name is 2-acetylsulfanylhexadecanoic acid.

Molecular Properties

Compound Name2-acetylsulfanylhexadecanoic acid
PubChem CID118540049
Molecular FormulaC18H34O3S
Molecular Weight330.53 g/mol
Exact Mass330.22
IUPAC Name2-acetylsulfanylhexadecanoic acid
SMILESCCCCCCCCCCCCCCC(SC(C)=O)C(=O)O
InChIInChI=1S/C18H34O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(18(20)21)22-16(2)19/h17H,3-15H2,1-2H3,(H,20,21)
InChIKeyUQILKXHPIQBLRB-UHFFFAOYSA-N
XLogP5.81
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.53
LogP ≤ 55.81
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-acetylsulfanyloctanoic acid
CID 87865763
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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-acetylsulfanylhexadecanoic acid?
The IUPAC name of 2-acetylsulfanylhexadecanoic acid (CID 118540049) is 2-acetylsulfanylhexadecanoic acid.
What is the SMILES notation for 2-acetylsulfanylhexadecanoic acid?
The canonical SMILES for 2-acetylsulfanylhexadecanoic acid is CCCCCCCCCCCCCCC(SC(C)=O)C(=O)O.
What is the InChIKey of 2-acetylsulfanylhexadecanoic acid?
The InChIKey is UQILKXHPIQBLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(18(20)21)22-16(2)19/h17H,3-15H2,1-2H3,(H,20,21).
What are the key properties of 2-acetylsulfanylhexadecanoic acid?
2-acetylsulfanylhexadecanoic acid has a molecular weight of 330.53 g/mol, XLogP of 5.81, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetylsulfanylhexadecanoic acid is sourced from PubChem (CID 118540049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).