(2S)-2-decylsulfanylbutanedioic acid

C14H26O4S — CID 124527850

IUPAC(2S)-2-decylsulfanylbutanedioic acid
SMILESCCCCCCCCCCSC(CC(=O)O)C(=O)O
InChIInChI=1S/C14H26O4S/c1-2-3-4-5-6-7-8-9-10-19-12(14(17)18)11-13(15)16/h12H,2-11H2,1H3,(H,15,16)(H,17,18)
InChIKeyNKXVVHDQBZYSRK-UHFFFAOYSA-N
MW290.43 g/mol
LogP3.79
Rot. Bonds13

About (2S)-2-decylsulfanylbutanedioic acid

(2S)-2-decylsulfanylbutanedioic acid (PubChem CID 124527850) has the molecular formula C14H26O4S and a molecular weight of 290.43 g/mol. Its IUPAC name is (2S)-2-decylsulfanylbutanedioic acid.

Molecular Properties

Compound Name(2S)-2-decylsulfanylbutanedioic acid
PubChem CID124527850
Molecular FormulaC14H26O4S
Molecular Weight290.43 g/mol
Exact Mass290.16
IUPAC Name(2S)-2-decylsulfanylbutanedioic acid
SMILESCCCCCCCCCCSC(CC(=O)O)C(=O)O
InChIInChI=1S/C14H26O4S/c1-2-3-4-5-6-7-8-9-10-19-12(14(17)18)11-13(15)16/h12H,2-11H2,1H3,(H,15,16)(H,17,18)
InChIKeyNKXVVHDQBZYSRK-UHFFFAOYSA-N
XLogP3.79
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-undecylsulfanylbutanoic acid
CID 175534549
2-dodecylsulfanylhexanoic acid
CID 89266983
2-hexadecylsulfanylhexanoic acid
CID 58722589
2,3-bis(dodecylsulfanyl)propanoic acid;propanoic acid
CID 87060405
2,4-bis(tetradecylsulfanyl)butanoic acid;butanoic acid
CID 88835725
2,4-bis(dodecylsulfanyl)butanoic acid;butanoic acid
CID 88836050
3-(2-carboxyethylsulfanyl)-2-octadecylsulfanylpropanoic acid
CID 150953716
2-dotriacontylsulfanylpropanoic acid
CID 175148208
2-(7,7-difluoroheptylsulfanyl)pentanoic acid
CID 87341983
2-[(butyldisulfanyl)oxymethylsulfanyl]butanedioic acid
CID 164898876
2-[3-(dimethylamino)-3-oxopropyl]sulfanylbutanedioic acid
CID 87199417
4-(3,5-dibromo-4-methoxyphenyl)-2-hexylsulfanyl-4-oxobutanoic acid
CID 13420338

Frequently Asked Questions

What is the IUPAC name of (2S)-2-decylsulfanylbutanedioic acid?
The IUPAC name of (2S)-2-decylsulfanylbutanedioic acid (CID 124527850) is (2S)-2-decylsulfanylbutanedioic acid.
What is the SMILES notation for (2S)-2-decylsulfanylbutanedioic acid?
The canonical SMILES for (2S)-2-decylsulfanylbutanedioic acid is CCCCCCCCCCSC(CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-decylsulfanylbutanedioic acid?
The InChIKey is NKXVVHDQBZYSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4S/c1-2-3-4-5-6-7-8-9-10-19-12(14(17)18)11-13(15)16/h12H,2-11H2,1H3,(H,15,16)(H,17,18).
What are the key properties of (2S)-2-decylsulfanylbutanedioic acid?
(2S)-2-decylsulfanylbutanedioic acid has a molecular weight of 290.43 g/mol, XLogP of 3.79, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-decylsulfanylbutanedioic acid is sourced from PubChem (CID 124527850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).