2,2-bis(tridecylsulfanyl)butanedioic acid

C30H58O4S2 — CID 174678683

IUPAC2,2-bis(tridecylsulfanyl)butanedioic acid
SMILESCCCCCCCCCCCCCSC(CC(=O)O)(SCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C30H58O4S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-35-30(29(33)34,27-28(31)32)36-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-27H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyUJVLITFOAQTQII-UHFFFAOYSA-N
MW546.92 g/mol
LogP10.33
Rot. Bonds29

About 2,2-bis(tridecylsulfanyl)butanedioic acid

2,2-bis(tridecylsulfanyl)butanedioic acid (PubChem CID 174678683) has the molecular formula C30H58O4S2 and a molecular weight of 546.92 g/mol. Its IUPAC name is 2,2-bis(tridecylsulfanyl)butanedioic acid.

Molecular Properties

Compound Name2,2-bis(tridecylsulfanyl)butanedioic acid
PubChem CID174678683
Molecular FormulaC30H58O4S2
Molecular Weight546.92 g/mol
Exact Mass546.38
IUPAC Name2,2-bis(tridecylsulfanyl)butanedioic acid
SMILESCCCCCCCCCCCCCSC(CC(=O)O)(SCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C30H58O4S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-35-30(29(33)34,27-28(31)32)36-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-27H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyUJVLITFOAQTQII-UHFFFAOYSA-N
XLogP10.33
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.92
LogP ≤ 510.33
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(pentadecylsulfanyl)butanoic acid
CID 139534847
2-dodecylsulfanyl-2-hydroxybutanedioic acid
CID 18762310
2,2-bis(butylsulfanyl)dodecanoic acid
CID 88667965
2,2-bis(hexylsulfanyl)propanoic acid
CID 88835142
2,2-bis(octadecylsulfanyl)propanoic acid
CID 54562092
2-dodecylsulfanyl-2-octadecylsulfanylpropanoic acid;propanoic acid
CID 87127660
2-hydroxy-2-icosylbutanedioic acid
CID 18762279
propanoic acid;2,2,3,3-tetrakis(dodecylsulfanyl)propanoic acid
CID 175049818
6-octadecylsulfanylhexanoic acid
CID 21260175
2-(6-octylsulfanylhexylsulfanyl)acetic acid
CID 102095686
azane;dodecane;propanoic acid
CID 173003652
3-(2-carboxyethylsulfanyl)propanoic acid;octadecane
CID 160878181

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(tridecylsulfanyl)butanedioic acid?
The IUPAC name of 2,2-bis(tridecylsulfanyl)butanedioic acid (CID 174678683) is 2,2-bis(tridecylsulfanyl)butanedioic acid.
What is the SMILES notation for 2,2-bis(tridecylsulfanyl)butanedioic acid?
The canonical SMILES for 2,2-bis(tridecylsulfanyl)butanedioic acid is CCCCCCCCCCCCCSC(CC(=O)O)(SCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of 2,2-bis(tridecylsulfanyl)butanedioic acid?
The InChIKey is UJVLITFOAQTQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58O4S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-35-30(29(33)34,27-28(31)32)36-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-27H2,1-2H3,(H,31,32)(H,33,34).
What are the key properties of 2,2-bis(tridecylsulfanyl)butanedioic acid?
2,2-bis(tridecylsulfanyl)butanedioic acid has a molecular weight of 546.92 g/mol, XLogP of 10.33, 29 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(tridecylsulfanyl)butanedioic acid is sourced from PubChem (CID 174678683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).