2-(2-propylsulfanyl-2-sulfanylideneethyl)pentanedioic acid

C10H16O4S2 — CID 22460521

IUPAC2-(2-propylsulfanyl-2-sulfanylideneethyl)pentanedioic acid
SMILESCCCSC(=S)CC(CCC(=O)O)C(=O)O
InChIInChI=1S/C10H16O4S2/c1-2-5-16-9(15)6-7(10(13)14)3-4-8(11)12/h7H,2-6H2,1H3,(H,11,12)(H,13,14)
InChIKeyBRRUOBWYSMISDI-UHFFFAOYSA-N
MW264.37 g/mol
LogP2.41
Rot. Bonds8

About 2-(2-propylsulfanyl-2-sulfanylideneethyl)pentanedioic acid

2-(2-propylsulfanyl-2-sulfanylideneethyl)pentanedioic acid (PubChem CID 22460521) has the molecular formula C10H16O4S2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 2-(2-propylsulfanyl-2-sulfanylideneethyl)pentanedioic acid.

Molecular Properties

Compound Name2-(2-propylsulfanyl-2-sulfanylideneethyl)pentanedioic acid
PubChem CID22460521
Molecular FormulaC10H16O4S2
Molecular Weight264.37 g/mol
Exact Mass264.05
IUPAC Name2-(2-propylsulfanyl-2-sulfanylideneethyl)pentanedioic acid
SMILESCCCSC(=S)CC(CCC(=O)O)C(=O)O
InChIInChI=1S/C10H16O4S2/c1-2-5-16-9(15)6-7(10(13)14)3-4-8(11)12/h7H,2-6H2,1H3,(H,11,12)(H,13,14)
InChIKeyBRRUOBWYSMISDI-UHFFFAOYSA-N
XLogP2.41
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-heptylpentanedioic acid
CID 18353896
icosane-1,3,7-tricarboxylic acid
CID 141268495
octane-1,3,6,8-tetracarboxylic acid
CID 89155877
2-(acetylsulfanylmethyl)pentanedioic acid
CID 57201524
(3S,6R)-6-(tert-butylamino)-5-oxooctane-1,3,8-tricarboxylic acid
CID 162074248
(2S)-2-propylbutanedioic acid
CID 12648185
2-hexadecylbutanedioic acid;octadecane
CID 174480572
2-[3-(4,6-dicarboxyhexyldisulfanyl)propyl]pentanedioic acid
CID 11069608
hex-5-ene-1,3,5-tricarboxylic acid
CID 19981164
(2R)-2-dodecylbutanedioic acid
CID 98461760
butane-1,2,4-tricarboxylic acid;butan-2-ylphosphonic acid
CID 175517249
(2R)-2-(3-oxobutyl)butanedioic acid
CID 88997259

Frequently Asked Questions

What is the IUPAC name of 2-(2-propylsulfanyl-2-sulfanylideneethyl)pentanedioic acid?
The IUPAC name of 2-(2-propylsulfanyl-2-sulfanylideneethyl)pentanedioic acid (CID 22460521) is 2-(2-propylsulfanyl-2-sulfanylideneethyl)pentanedioic acid.
What is the SMILES notation for 2-(2-propylsulfanyl-2-sulfanylideneethyl)pentanedioic acid?
The canonical SMILES for 2-(2-propylsulfanyl-2-sulfanylideneethyl)pentanedioic acid is CCCSC(=S)CC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-(2-propylsulfanyl-2-sulfanylideneethyl)pentanedioic acid?
The InChIKey is BRRUOBWYSMISDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4S2/c1-2-5-16-9(15)6-7(10(13)14)3-4-8(11)12/h7H,2-6H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 2-(2-propylsulfanyl-2-sulfanylideneethyl)pentanedioic acid?
2-(2-propylsulfanyl-2-sulfanylideneethyl)pentanedioic acid has a molecular weight of 264.37 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propylsulfanyl-2-sulfanylideneethyl)pentanedioic acid is sourced from PubChem (CID 22460521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).