2,2-bis(hexylsulfanyl)propanoic acid

C15H30O2S2 — CID 88835142

IUPAC2,2-bis(hexylsulfanyl)propanoic acid
SMILESCCCCCCSC(C)(SCCCCCC)C(=O)O
InChIInChI=1S/C15H30O2S2/c1-4-6-8-10-12-18-15(3,14(16)17)19-13-11-9-7-5-2/h4-13H2,1-3H3,(H,16,17)
InChIKeyUPOLJFOKXYYXOR-UHFFFAOYSA-N
MW306.54 g/mol
LogP5.41
Rot. Bonds13

About 2,2-bis(hexylsulfanyl)propanoic acid

2,2-bis(hexylsulfanyl)propanoic acid (PubChem CID 88835142) has the molecular formula C15H30O2S2 and a molecular weight of 306.54 g/mol. Its IUPAC name is 2,2-bis(hexylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2,2-bis(hexylsulfanyl)propanoic acid
PubChem CID88835142
Molecular FormulaC15H30O2S2
Molecular Weight306.54 g/mol
Exact Mass306.17
IUPAC Name2,2-bis(hexylsulfanyl)propanoic acid
SMILESCCCCCCSC(C)(SCCCCCC)C(=O)O
InChIInChI=1S/C15H30O2S2/c1-4-6-8-10-12-18-15(3,14(16)17)19-13-11-9-7-5-2/h4-13H2,1-3H3,(H,16,17)
InChIKeyUPOLJFOKXYYXOR-UHFFFAOYSA-N
XLogP5.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.54
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,2-bis(octadecylsulfanyl)propanoic acid
CID 54562092
2-dodecylsulfanyl-2-octadecylsulfanylpropanoic acid;propanoic acid
CID 87127660
2,2-bis(pentadecylsulfanyl)butanoic acid
CID 139534847
2,2-bis(tridecylsulfanyl)butanedioic acid
CID 174678683
2-dodecylsulfanyl-2-hydroxybutanedioic acid
CID 18762310
1-tert-butylsulfanylhexane
CID 12957071
2,2-bis(butylsulfanyl)dodecanoic acid
CID 88667965
2-methyl-2-pentylsulfanylpropanoyl chloride
CID 175608843
propanoic acid;2,2,3,3-tetrakis(dodecylsulfanyl)propanoic acid
CID 175049818
2,2-bis(dodecanoylsulfanyl)propanoic acid;propanoic acid
CID 88764679
undecylsulfanylformic acid
CID 140960974
2-hydroxy-2-methylheptadecanoic acid
CID 19591844

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hexylsulfanyl)propanoic acid?
The IUPAC name of 2,2-bis(hexylsulfanyl)propanoic acid (CID 88835142) is 2,2-bis(hexylsulfanyl)propanoic acid.
What is the SMILES notation for 2,2-bis(hexylsulfanyl)propanoic acid?
The canonical SMILES for 2,2-bis(hexylsulfanyl)propanoic acid is CCCCCCSC(C)(SCCCCCC)C(=O)O.
What is the InChIKey of 2,2-bis(hexylsulfanyl)propanoic acid?
The InChIKey is UPOLJFOKXYYXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O2S2/c1-4-6-8-10-12-18-15(3,14(16)17)19-13-11-9-7-5-2/h4-13H2,1-3H3,(H,16,17).
What are the key properties of 2,2-bis(hexylsulfanyl)propanoic acid?
2,2-bis(hexylsulfanyl)propanoic acid has a molecular weight of 306.54 g/mol, XLogP of 5.41, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hexylsulfanyl)propanoic acid is sourced from PubChem (CID 88835142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).