2-hexyl-8-sulfanyloctanoic acid

C14H28O2S — CID 20559914

IUPAC2-hexyl-8-sulfanyloctanoic acid
SMILESCCCCCCC(CCCCCCS)C(=O)O
InChIInChI=1S/C14H28O2S/c1-2-3-4-7-10-13(14(15)16)11-8-5-6-9-12-17/h13,17H,2-12H2,1H3,(H,15,16)
InChIKeyNCSXNPQMIJSTKZ-UHFFFAOYSA-N
MW260.44 g/mol
LogP4.54
Rot. Bonds12

About 2-hexyl-8-sulfanyloctanoic acid

2-hexyl-8-sulfanyloctanoic acid (PubChem CID 20559914) has the molecular formula C14H28O2S and a molecular weight of 260.44 g/mol. Its IUPAC name is 2-hexyl-8-sulfanyloctanoic acid.

Molecular Properties

Compound Name2-hexyl-8-sulfanyloctanoic acid
PubChem CID20559914
Molecular FormulaC14H28O2S
Molecular Weight260.44 g/mol
Exact Mass260.18
IUPAC Name2-hexyl-8-sulfanyloctanoic acid
SMILESCCCCCCC(CCCCCCS)C(=O)O
InChIInChI=1S/C14H28O2S/c1-2-3-4-7-10-13(14(15)16)11-8-5-6-9-12-17/h13,17H,2-12H2,1H3,(H,15,16)
InChIKeyNCSXNPQMIJSTKZ-UHFFFAOYSA-N
XLogP4.54
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.44
LogP ≤ 54.54
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

2-(2-sulfanylethyl)icosanoic acid
CID 88820914
(2S)-2-heptyldecanoic acid
CID 171991627
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2-hexylpentacosanoic acid
CID 158257677
2-nonylpentadecanoic acid
CID 139605044
2-heptadecylicosanoic acid
CID 57459073
2-nonyldodecanoic acid
CID 57283654
2-dodecyloctacosanoic acid
CID 90897371
2-dodecyldotriacontanoic acid
CID 90853745
2-dodecylhexadecanoic acid;2-dodecylicosanoic acid;2-dodecyloctadecanoic acid;2-hexadecyloctadecanoic acid;2-tetradecylhexadecanoic acid;2-tetradecyloctadecanoic acid
CID 173164625
2-hexylnonanoic acid
CID 18521424

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-8-sulfanyloctanoic acid?
The IUPAC name of 2-hexyl-8-sulfanyloctanoic acid (CID 20559914) is 2-hexyl-8-sulfanyloctanoic acid.
What is the SMILES notation for 2-hexyl-8-sulfanyloctanoic acid?
The canonical SMILES for 2-hexyl-8-sulfanyloctanoic acid is CCCCCCC(CCCCCCS)C(=O)O.
What is the InChIKey of 2-hexyl-8-sulfanyloctanoic acid?
The InChIKey is NCSXNPQMIJSTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2S/c1-2-3-4-7-10-13(14(15)16)11-8-5-6-9-12-17/h13,17H,2-12H2,1H3,(H,15,16).
What are the key properties of 2-hexyl-8-sulfanyloctanoic acid?
2-hexyl-8-sulfanyloctanoic acid has a molecular weight of 260.44 g/mol, XLogP of 4.54, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-8-sulfanyloctanoic acid is sourced from PubChem (CID 20559914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).