2-undecylsulfanylbutanoic acid

C15H30O2S — CID 175534549

IUPAC2-undecylsulfanylbutanoic acid
SMILESCCCCCCCCCCCSC(CC)C(=O)O
InChIInChI=1S/C15H30O2S/c1-3-5-6-7-8-9-10-11-12-13-18-14(4-2)15(16)17/h14H,3-13H2,1-2H3,(H,16,17)
InChIKeyZRTZDGDNBCKVTK-UHFFFAOYSA-N
MW274.47 g/mol
LogP5.11
Rot. Bonds13

About 2-undecylsulfanylbutanoic acid

2-undecylsulfanylbutanoic acid (PubChem CID 175534549) has the molecular formula C15H30O2S and a molecular weight of 274.47 g/mol. Its IUPAC name is 2-undecylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-undecylsulfanylbutanoic acid
PubChem CID175534549
Molecular FormulaC15H30O2S
Molecular Weight274.47 g/mol
Exact Mass274.20
IUPAC Name2-undecylsulfanylbutanoic acid
SMILESCCCCCCCCCCCSC(CC)C(=O)O
InChIInChI=1S/C15H30O2S/c1-3-5-6-7-8-9-10-11-12-13-18-14(4-2)15(16)17/h14H,3-13H2,1-2H3,(H,16,17)
InChIKeyZRTZDGDNBCKVTK-UHFFFAOYSA-N
XLogP5.11
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.47
LogP ≤ 55.11
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

2-dodecylsulfanylhexanoic acid
CID 89266983
2-hexadecylsulfanylhexanoic acid
CID 58722589
2-(4-fluorobutylsulfanyl)butanoic acid
CID 87339883
(2S)-2-decylsulfanylbutanedioic acid
CID 124527850
2-(7,7,7-trifluoroheptylsulfanyl)butanoic acid
CID 87341145
2-(5,5-difluorohexylsulfanyl)butanoic acid
CID 87341258
2,3-bis(dodecylsulfanyl)propanoic acid;propanoic acid
CID 87060405
3-(2-carboxyethylsulfanyl)-2-octadecylsulfanylpropanoic acid
CID 150953716
2-dotriacontylsulfanylpropanoic acid
CID 175148208
2-(4,4-difluoropentylsulfanyl)butanoic acid
CID 87340871
2-[4-(dimethylamino)-4-oxobutyl]sulfanylbutanoic acid
CID 105352978
2-(7,7-difluoroheptylsulfanyl)pentanoic acid
CID 87341983

Frequently Asked Questions

What is the IUPAC name of 2-undecylsulfanylbutanoic acid?
The IUPAC name of 2-undecylsulfanylbutanoic acid (CID 175534549) is 2-undecylsulfanylbutanoic acid.
What is the SMILES notation for 2-undecylsulfanylbutanoic acid?
The canonical SMILES for 2-undecylsulfanylbutanoic acid is CCCCCCCCCCCSC(CC)C(=O)O.
What is the InChIKey of 2-undecylsulfanylbutanoic acid?
The InChIKey is ZRTZDGDNBCKVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O2S/c1-3-5-6-7-8-9-10-11-12-13-18-14(4-2)15(16)17/h14H,3-13H2,1-2H3,(H,16,17).
What are the key properties of 2-undecylsulfanylbutanoic acid?
2-undecylsulfanylbutanoic acid has a molecular weight of 274.47 g/mol, XLogP of 5.11, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-undecylsulfanylbutanoic acid is sourced from PubChem (CID 175534549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).