2,2-bis(octadecylsulfanyl)propanoic acid

C39H78O2S2 — CID 54562092

IUPAC2,2-bis(octadecylsulfanyl)propanoic acid
SMILESCCCCCCCCCCCCCCCCCCSC(C)(SCCCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C39H78O2S2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-42-39(3,38(40)41)43-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h4-37H2,1-3H3,(H,40,41)
InChIKeyZRHAXXJOKXLEGC-UHFFFAOYSA-N
MW643.19 g/mol
LogP14.78
Rot. Bonds37

About 2,2-bis(octadecylsulfanyl)propanoic acid

2,2-bis(octadecylsulfanyl)propanoic acid (PubChem CID 54562092) has the molecular formula C39H78O2S2 and a molecular weight of 643.19 g/mol. Its IUPAC name is 2,2-bis(octadecylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2,2-bis(octadecylsulfanyl)propanoic acid
PubChem CID54562092
Molecular FormulaC39H78O2S2
Molecular Weight643.19 g/mol
Exact Mass642.54
IUPAC Name2,2-bis(octadecylsulfanyl)propanoic acid
SMILESCCCCCCCCCCCCCCCCCCSC(C)(SCCCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C39H78O2S2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-42-39(3,38(40)41)43-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h4-37H2,1-3H3,(H,40,41)
InChIKeyZRHAXXJOKXLEGC-UHFFFAOYSA-N
XLogP14.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds37
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.19
LogP ≤ 514.78
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(hexylsulfanyl)propanoic acid
CID 88835142
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(octadecylsulfanyl)propanoic acid?
The IUPAC name of 2,2-bis(octadecylsulfanyl)propanoic acid (CID 54562092) is 2,2-bis(octadecylsulfanyl)propanoic acid.
What is the SMILES notation for 2,2-bis(octadecylsulfanyl)propanoic acid?
The canonical SMILES for 2,2-bis(octadecylsulfanyl)propanoic acid is CCCCCCCCCCCCCCCCCCSC(C)(SCCCCCCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of 2,2-bis(octadecylsulfanyl)propanoic acid?
The InChIKey is ZRHAXXJOKXLEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H78O2S2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-42-39(3,38(40)41)43-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h4-37H2,1-3H3,(H,40,41).
What are the key properties of 2,2-bis(octadecylsulfanyl)propanoic acid?
2,2-bis(octadecylsulfanyl)propanoic acid has a molecular weight of 643.19 g/mol, XLogP of 14.78, 37 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(octadecylsulfanyl)propanoic acid is sourced from PubChem (CID 54562092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).