10-sulfanyloctadecanoic acid

C18H36O2S — CID 57260678

IUPAC10-sulfanyloctadecanoic acid
SMILESCCCCCCCCC(S)CCCCCCCCC(=O)O
InChIInChI=1S/C18H36O2S/c1-2-3-4-5-8-11-14-17(21)15-12-9-6-7-10-13-16-18(19)20/h17,21H,2-16H2,1H3,(H,19,20)
InChIKeyWQLYREQDOSOFIX-UHFFFAOYSA-N
MW316.55 g/mol
LogP6.24
Rot. Bonds16

About 10-sulfanyloctadecanoic acid

10-sulfanyloctadecanoic acid (PubChem CID 57260678) has the molecular formula C18H36O2S and a molecular weight of 316.55 g/mol. Its IUPAC name is 10-sulfanyloctadecanoic acid.

Molecular Properties

Compound Name10-sulfanyloctadecanoic acid
PubChem CID57260678
Molecular FormulaC18H36O2S
Molecular Weight316.55 g/mol
Exact Mass316.24
IUPAC Name10-sulfanyloctadecanoic acid
SMILESCCCCCCCCC(S)CCCCCCCCC(=O)O
InChIInChI=1S/C18H36O2S/c1-2-3-4-5-8-11-14-17(21)15-12-9-6-7-10-13-16-18(19)20/h17,21H,2-16H2,1H3,(H,19,20)
InChIKeyWQLYREQDOSOFIX-UHFFFAOYSA-N
XLogP6.24
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.55
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-sulfanyldecanoic acid
CID 57100118
2-sulfanyloctanoic acid;6-sulfanyloctanoic acid
CID 141196496
3-sulfanylhenicosanoic acid
CID 57128835
23-pentylpentatetracontanedioic acid
CID 141048477
docosanoic acid;1-sulfanylethanol
CID 159479410
10-hexyloctadecanoic acid
CID 91174619
decanedioic acid;dodecane
CID 159822517
dodecanoic acid
CID 158803546
decanoic acid;pentadecanoic acid
CID 157343657
bis(decanoic acid);bis(octanoic acid)
CID 160578094
decanoic acid;bis(nonanoic acid)
CID 159376136
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024

Frequently Asked Questions

What is the IUPAC name of 10-sulfanyloctadecanoic acid?
The IUPAC name of 10-sulfanyloctadecanoic acid (CID 57260678) is 10-sulfanyloctadecanoic acid.
What is the SMILES notation for 10-sulfanyloctadecanoic acid?
The canonical SMILES for 10-sulfanyloctadecanoic acid is CCCCCCCCC(S)CCCCCCCCC(=O)O.
What is the InChIKey of 10-sulfanyloctadecanoic acid?
The InChIKey is WQLYREQDOSOFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2S/c1-2-3-4-5-8-11-14-17(21)15-12-9-6-7-10-13-16-18(19)20/h17,21H,2-16H2,1H3,(H,19,20).
What are the key properties of 10-sulfanyloctadecanoic acid?
10-sulfanyloctadecanoic acid has a molecular weight of 316.55 g/mol, XLogP of 6.24, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-sulfanyloctadecanoic acid is sourced from PubChem (CID 57260678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).