2-dodecylsulfanyl-2-octadecylsulfanylpropanoic acid;propanoic acid

C36H72O4S2 — CID 87127660

IUPAC2-dodecylsulfanyl-2-octadecylsulfanylpropanoic acid;propanoic acid
SMILESCCC(=O)O.CCCCCCCCCCCCCCCCCCSC(C)(SCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C33H66O2S2.C3H6O2/c1-4-6-8-10-12-14-16-17-18-19-20-21-23-25-27-29-31-37-33(3,32(34)35)36-30-28-26-24-22-15-13-11-9-7-5-2;1-2-3(4)5/h4-31H2,1-3H3,(H,34,35);2H2,1H3,(H,4,5)
InChIKeyIADAUSKPHPQFPB-UHFFFAOYSA-N
MW633.10 g/mol
LogP12.92
Rot. Bonds32

About 2-dodecylsulfanyl-2-octadecylsulfanylpropanoic acid;propanoic acid

2-dodecylsulfanyl-2-octadecylsulfanylpropanoic acid;propanoic acid (PubChem CID 87127660) has the molecular formula C36H72O4S2 and a molecular weight of 633.10 g/mol. Its IUPAC name is 2-dodecylsulfanyl-2-octadecylsulfanylpropanoic acid;propanoic acid.

Molecular Properties

Compound Name2-dodecylsulfanyl-2-octadecylsulfanylpropanoic acid;propanoic acid
PubChem CID87127660
Molecular FormulaC36H72O4S2
Molecular Weight633.10 g/mol
Exact Mass632.49
IUPAC Name2-dodecylsulfanyl-2-octadecylsulfanylpropanoic acid;propanoic acid
SMILESCCC(=O)O.CCCCCCCCCCCCCCCCCCSC(C)(SCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C33H66O2S2.C3H6O2/c1-4-6-8-10-12-14-16-17-18-19-20-21-23-25-27-29-31-37-33(3,32(34)35)36-30-28-26-24-22-15-13-11-9-7-5-2;1-2-3(4)5/h4-31H2,1-3H3,(H,34,35);2H2,1H3,(H,4,5)
InChIKeyIADAUSKPHPQFPB-UHFFFAOYSA-N
XLogP12.92
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.10
LogP ≤ 512.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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
2,2-bis(octadecylsulfanyl)propanoic acid
CID 54562092
2,2-bis(dodecanoylsulfanyl)propanoic acid;propanoic acid
CID 88764679
propanoic acid;2,2,3,3-tetrakis(dodecylsulfanyl)propanoic acid
CID 175049818
decane;propanoic acid
CID 158826686
2,2-bis(tridecylsulfanyl)butanedioic acid
CID 174678683
2,2-bis(pentadecylsulfanyl)butanoic acid
CID 139534847
2-dodecylsulfanyl-2-hydroxybutanedioic acid
CID 18762310
azane;dodecane;propanoic acid
CID 173003652
2-(6-octylsulfanylhexylsulfanyl)acetic acid
CID 102095686
6-octadecylsulfanylhexanoic acid
CID 21260175
1-tert-butylsulfanylhexane
CID 12957071

Frequently Asked Questions

What is the IUPAC name of 2-dodecylsulfanyl-2-octadecylsulfanylpropanoic acid;propanoic acid?
The IUPAC name of 2-dodecylsulfanyl-2-octadecylsulfanylpropanoic acid;propanoic acid (CID 87127660) is 2-dodecylsulfanyl-2-octadecylsulfanylpropanoic acid;propanoic acid.
What is the SMILES notation for 2-dodecylsulfanyl-2-octadecylsulfanylpropanoic acid;propanoic acid?
The canonical SMILES for 2-dodecylsulfanyl-2-octadecylsulfanylpropanoic acid;propanoic acid is CCC(=O)O.CCCCCCCCCCCCCCCCCCSC(C)(SCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of 2-dodecylsulfanyl-2-octadecylsulfanylpropanoic acid;propanoic acid?
The InChIKey is IADAUSKPHPQFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H66O2S2.C3H6O2/c1-4-6-8-10-12-14-16-17-18-19-20-21-23-25-27-29-31-37-33(3,32(34)35)36-30-28-26-24-22-15-13-11-9-7-5-2;1-2-3(4)5/h4-31H2,1-3H3,(H,34,35);2H2,1H3,(H,4,5).
What are the key properties of 2-dodecylsulfanyl-2-octadecylsulfanylpropanoic acid;propanoic acid?
2-dodecylsulfanyl-2-octadecylsulfanylpropanoic acid;propanoic acid has a molecular weight of 633.10 g/mol, XLogP of 12.92, 32 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecylsulfanyl-2-octadecylsulfanylpropanoic acid;propanoic acid is sourced from PubChem (CID 87127660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).