2,2-bis(pentadecylsulfanyl)butanoic acid

C34H68O2S2 — CID 139534847

IUPAC2,2-bis(pentadecylsulfanyl)butanoic acid
SMILESCCCCCCCCCCCCCCCSC(CC)(SCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C34H68O2S2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-37-34(6-3,33(35)36)38-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h4-32H2,1-3H3,(H,35,36)
InChIKeyBZTXBABGDLLRPS-UHFFFAOYSA-N
MW573.05 g/mol
LogP12.83
Rot. Bonds32

About 2,2-bis(pentadecylsulfanyl)butanoic acid

2,2-bis(pentadecylsulfanyl)butanoic acid (PubChem CID 139534847) has the molecular formula C34H68O2S2 and a molecular weight of 573.05 g/mol. Its IUPAC name is 2,2-bis(pentadecylsulfanyl)butanoic acid.

Molecular Properties

Compound Name2,2-bis(pentadecylsulfanyl)butanoic acid
PubChem CID139534847
Molecular FormulaC34H68O2S2
Molecular Weight573.05 g/mol
Exact Mass572.47
IUPAC Name2,2-bis(pentadecylsulfanyl)butanoic acid
SMILESCCCCCCCCCCCCCCCSC(CC)(SCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C34H68O2S2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-37-34(6-3,33(35)36)38-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h4-32H2,1-3H3,(H,35,36)
InChIKeyBZTXBABGDLLRPS-UHFFFAOYSA-N
XLogP12.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.05
LogP ≤ 512.83
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(tridecylsulfanyl)butanedioic acid
CID 174678683
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
propanoic acid;2,2,3,3-tetrakis(dodecylsulfanyl)propanoic acid
CID 175049818
2-dodecylsulfanyl-2-hydroxybutanedioic acid
CID 18762310
undecylsulfanylformic acid
CID 140960974
2-(6-octylsulfanylhexylsulfanyl)acetic acid
CID 102095686
2-ethyl-2-hydroxyoctadecanoic acid
CID 23182335
6-octadecylsulfanylhexanoic acid
CID 21260175
2-dotriacontylsulfanylpropanoic acid
CID 175148208

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(pentadecylsulfanyl)butanoic acid?
The IUPAC name of 2,2-bis(pentadecylsulfanyl)butanoic acid (CID 139534847) is 2,2-bis(pentadecylsulfanyl)butanoic acid.
What is the SMILES notation for 2,2-bis(pentadecylsulfanyl)butanoic acid?
The canonical SMILES for 2,2-bis(pentadecylsulfanyl)butanoic acid is CCCCCCCCCCCCCCCSC(CC)(SCCCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of 2,2-bis(pentadecylsulfanyl)butanoic acid?
The InChIKey is BZTXBABGDLLRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H68O2S2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-37-34(6-3,33(35)36)38-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h4-32H2,1-3H3,(H,35,36).
What are the key properties of 2,2-bis(pentadecylsulfanyl)butanoic acid?
2,2-bis(pentadecylsulfanyl)butanoic acid has a molecular weight of 573.05 g/mol, XLogP of 12.83, 32 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(pentadecylsulfanyl)butanoic acid is sourced from PubChem (CID 139534847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).