2-(2-sulfanylbutyl)dodecanoic acid

C16H32O2S — CID 88735853

IUPAC2-(2-sulfanylbutyl)dodecanoic acid
SMILESCCCCCCCCCCC(CC(S)CC)C(=O)O
InChIInChI=1S/C16H32O2S/c1-3-5-6-7-8-9-10-11-12-14(16(17)18)13-15(19)4-2/h14-15,19H,3-13H2,1-2H3,(H,17,18)
InChIKeyNNYLXABZDDXOLH-UHFFFAOYSA-N
MW288.50 g/mol
LogP5.32
Rot. Bonds13

About 2-(2-sulfanylbutyl)dodecanoic acid

2-(2-sulfanylbutyl)dodecanoic acid (PubChem CID 88735853) has the molecular formula C16H32O2S and a molecular weight of 288.50 g/mol. Its IUPAC name is 2-(2-sulfanylbutyl)dodecanoic acid.

Molecular Properties

Compound Name2-(2-sulfanylbutyl)dodecanoic acid
PubChem CID88735853
Molecular FormulaC16H32O2S
Molecular Weight288.50 g/mol
Exact Mass288.21
IUPAC Name2-(2-sulfanylbutyl)dodecanoic acid
SMILESCCCCCCCCCCC(CC(S)CC)C(=O)O
InChIInChI=1S/C16H32O2S/c1-3-5-6-7-8-9-10-11-12-14(16(17)18)13-15(19)4-2/h14-15,19H,3-13H2,1-2H3,(H,17,18)
InChIKeyNNYLXABZDDXOLH-UHFFFAOYSA-N
XLogP5.32
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.50
LogP ≤ 55.32
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-nonyl-4-tridecylpentanedioic acid
CID 87929882
2-ethyloctanoic acid;hexakis(hexane)
CID 173225823
(2R)-2-ethyldodecanoic acid
CID 98093060
2-dodecyldotriacontanoic acid
CID 90853745
2-heptadecylicosanoic acid
CID 57459073
2-nonyldodecanoic acid
CID 57283654
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2-hexylpentacosanoic acid
CID 158257677
2-nonylpentadecanoic acid
CID 139605044
(2S)-2-heptyldecanoic acid
CID 171991627
2-dodecyloctacosanoic acid
CID 90897371

Frequently Asked Questions

What is the IUPAC name of 2-(2-sulfanylbutyl)dodecanoic acid?
The IUPAC name of 2-(2-sulfanylbutyl)dodecanoic acid (CID 88735853) is 2-(2-sulfanylbutyl)dodecanoic acid.
What is the SMILES notation for 2-(2-sulfanylbutyl)dodecanoic acid?
The canonical SMILES for 2-(2-sulfanylbutyl)dodecanoic acid is CCCCCCCCCCC(CC(S)CC)C(=O)O.
What is the InChIKey of 2-(2-sulfanylbutyl)dodecanoic acid?
The InChIKey is NNYLXABZDDXOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2S/c1-3-5-6-7-8-9-10-11-12-14(16(17)18)13-15(19)4-2/h14-15,19H,3-13H2,1-2H3,(H,17,18).
What are the key properties of 2-(2-sulfanylbutyl)dodecanoic acid?
2-(2-sulfanylbutyl)dodecanoic acid has a molecular weight of 288.50 g/mol, XLogP of 5.32, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-sulfanylbutyl)dodecanoic acid is sourced from PubChem (CID 88735853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).