2-(hexylsulfanylmethyl)butanoic acid

C11H22O2S — CID 87537199

IUPAC2-(hexylsulfanylmethyl)butanoic acid
SMILESCCCCCCSCC(CC)C(=O)O
InChIInChI=1S/C11H22O2S/c1-3-5-6-7-8-14-9-10(4-2)11(12)13/h10H,3-9H2,1-2H3,(H,12,13)
InChIKeyPUWLZMHTJZHLLM-UHFFFAOYSA-N
MW218.36 g/mol
LogP3.41
Rot. Bonds9

About 2-(hexylsulfanylmethyl)butanoic acid

2-(hexylsulfanylmethyl)butanoic acid (PubChem CID 87537199) has the molecular formula C11H22O2S and a molecular weight of 218.36 g/mol. Its IUPAC name is 2-(hexylsulfanylmethyl)butanoic acid.

Molecular Properties

Compound Name2-(hexylsulfanylmethyl)butanoic acid
PubChem CID87537199
Molecular FormulaC11H22O2S
Molecular Weight218.36 g/mol
Exact Mass218.13
IUPAC Name2-(hexylsulfanylmethyl)butanoic acid
SMILESCCCCCCSCC(CC)C(=O)O
InChIInChI=1S/C11H22O2S/c1-3-5-6-7-8-14-9-10(4-2)11(12)13/h10H,3-9H2,1-2H3,(H,12,13)
InChIKeyPUWLZMHTJZHLLM-UHFFFAOYSA-N
XLogP3.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.36
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-dodecylsulfanylpropanoic acid
CID 98447258
2-(2-carboxyicosylsulfanylmethyl)icosanoic acid
CID 87970994
2-ethylbutanoic acid;hexadecanoic acid
CID 174469732
(2R)-2-ethyldodecanoic acid
CID 98093060
2-ethyloctanoic acid;hexakis(hexane)
CID 173225823
2-ethylhexanoic acid;hexadecane
CID 174408772
2,3-bis(dodecylsulfanyl)propanoic acid;propanoic acid
CID 87060405
(2R)-2-acetamido-3-tetradecylsulfanylpropanoic acid
CID 12019095
(2R)-2-acetamido-3-nonylsulfanylpropanoic acid
CID 12019090
6-octadecylsulfanylhexanoic acid
CID 21260175
2,6-bis(dodecylsulfanylmethyl)-7-(4-dodecylsulfanyl-2-oxobutoxy)-7-oxoheptanoic acid
CID 159829298
4-dodecylsulfanyl-3-methylbutan-2-one
CID 20576075

Frequently Asked Questions

What is the IUPAC name of 2-(hexylsulfanylmethyl)butanoic acid?
The IUPAC name of 2-(hexylsulfanylmethyl)butanoic acid (CID 87537199) is 2-(hexylsulfanylmethyl)butanoic acid.
What is the SMILES notation for 2-(hexylsulfanylmethyl)butanoic acid?
The canonical SMILES for 2-(hexylsulfanylmethyl)butanoic acid is CCCCCCSCC(CC)C(=O)O.
What is the InChIKey of 2-(hexylsulfanylmethyl)butanoic acid?
The InChIKey is PUWLZMHTJZHLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2S/c1-3-5-6-7-8-14-9-10(4-2)11(12)13/h10H,3-9H2,1-2H3,(H,12,13).
What are the key properties of 2-(hexylsulfanylmethyl)butanoic acid?
2-(hexylsulfanylmethyl)butanoic acid has a molecular weight of 218.36 g/mol, XLogP of 3.41, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hexylsulfanylmethyl)butanoic acid is sourced from PubChem (CID 87537199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).