4-cyano-4-ethylsulfanylcarbothioylsulfanylbutanoic acid

C8H11NO2S3 — CID 102226454

IUPAC4-cyano-4-ethylsulfanylcarbothioylsulfanylbutanoic acid
SMILESCCSC(=S)SC(C#N)CCC(=O)O
InChIInChI=1S/C8H11NO2S3/c1-2-13-8(12)14-6(5-9)3-4-7(10)11/h6H,2-4H2,1H3,(H,10,11)
InChIKeyBZJIMCULYBFVCB-UHFFFAOYSA-N
MW249.38 g/mol
LogP2.51
Rot. Bonds5

About 4-cyano-4-ethylsulfanylcarbothioylsulfanylbutanoic acid

4-cyano-4-ethylsulfanylcarbothioylsulfanylbutanoic acid (PubChem CID 102226454) has the molecular formula C8H11NO2S3 and a molecular weight of 249.38 g/mol. Its IUPAC name is 4-cyano-4-ethylsulfanylcarbothioylsulfanylbutanoic acid.

Molecular Properties

Compound Name4-cyano-4-ethylsulfanylcarbothioylsulfanylbutanoic acid
PubChem CID102226454
Molecular FormulaC8H11NO2S3
Molecular Weight249.38 g/mol
Exact Mass249.00
IUPAC Name4-cyano-4-ethylsulfanylcarbothioylsulfanylbutanoic acid
SMILESCCSC(=S)SC(C#N)CCC(=O)O
InChIInChI=1S/C8H11NO2S3/c1-2-13-8(12)14-6(5-9)3-4-7(10)11/h6H,2-4H2,1H3,(H,10,11)
InChIKeyBZJIMCULYBFVCB-UHFFFAOYSA-N
XLogP2.51
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyethyl 4-cyano-4-ethylsulfanylcarbothioylsulfanylbutanoate
CID 102226455
2-ethylsulfanylcarbothioylsulfanylpropanenitrile
CID 148759918
2-ethylsulfanylcarbothioylsulfanylacetonitrile
CID 23350141
2-(2-carboxyethylsulfanylcarbothioylsulfanyl)propanoic acid
CID 59294185
4-cyanopentanoic acid;2-methylpropan-2-ol
CID 161310964
4-(4-cyanododecan-4-ylsulfanylcarbothioylsulfanyl)pentanoic acid
CID 174813816
4-methylpentanoic acid;2-methylpropan-1-ol;hydrate
CID 87856192
(2R)-2-hydroxypentanedioic acid;hydrate
CID 141372843
magnesium;hydride;4-methylpentanoic acid
CID 174689724
3-ethylhexanedioic acid
CID 18477236
2-propa-1,2-dienyl-3-propylhexanedioic acid
CID 174959819
2-(2-propylsulfanyl-2-sulfanylideneethyl)pentanedioic acid
CID 22460521

Frequently Asked Questions

What is the IUPAC name of 4-cyano-4-ethylsulfanylcarbothioylsulfanylbutanoic acid?
The IUPAC name of 4-cyano-4-ethylsulfanylcarbothioylsulfanylbutanoic acid (CID 102226454) is 4-cyano-4-ethylsulfanylcarbothioylsulfanylbutanoic acid.
What is the SMILES notation for 4-cyano-4-ethylsulfanylcarbothioylsulfanylbutanoic acid?
The canonical SMILES for 4-cyano-4-ethylsulfanylcarbothioylsulfanylbutanoic acid is CCSC(=S)SC(C#N)CCC(=O)O.
What is the InChIKey of 4-cyano-4-ethylsulfanylcarbothioylsulfanylbutanoic acid?
The InChIKey is BZJIMCULYBFVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2S3/c1-2-13-8(12)14-6(5-9)3-4-7(10)11/h6H,2-4H2,1H3,(H,10,11).
What are the key properties of 4-cyano-4-ethylsulfanylcarbothioylsulfanylbutanoic acid?
4-cyano-4-ethylsulfanylcarbothioylsulfanylbutanoic acid has a molecular weight of 249.38 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-4-ethylsulfanylcarbothioylsulfanylbutanoic acid is sourced from PubChem (CID 102226454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).