6-[2-[6-(cyanoamino)-3,3-dimethyl-6-oxohexyl]sulfinylethylsulfinyl]-4,4-dimethylhexanoic acid

C19H34N2O5S2 — CID 18752527

IUPAC6-[2-[6-(cyanoamino)-3,3-dimethyl-6-oxohexyl]sulfinylethylsulfinyl]-4,4-dimethylhexanoic acid
SMILESCC(C)(CCC(=O)O)CCS(=O)CCS(=O)CCC(C)(C)CCC(=O)NC#N
InChIInChI=1S/C19H34N2O5S2/c1-18(2,7-5-16(22)21-15-20)9-11-27(25)13-14-28(26)12-10-19(3,4)8-6-17(23)24/h5-14H2,1-4H3,(H,21,22)(H,23,24)
InChIKeyIHYVKJNRMIQTHW-UHFFFAOYSA-N
MW434.62 g/mol
LogP2.56
Rot. Bonds15

About 6-[2-[6-(cyanoamino)-3,3-dimethyl-6-oxohexyl]sulfinylethylsulfinyl]-4,4-dimethylhexanoic acid

6-[2-[6-(cyanoamino)-3,3-dimethyl-6-oxohexyl]sulfinylethylsulfinyl]-4,4-dimethylhexanoic acid (PubChem CID 18752527) has the molecular formula C19H34N2O5S2 and a molecular weight of 434.62 g/mol. Its IUPAC name is 6-[2-[6-(cyanoamino)-3,3-dimethyl-6-oxohexyl]sulfinylethylsulfinyl]-4,4-dimethylhexanoic acid.

Molecular Properties

Compound Name6-[2-[6-(cyanoamino)-3,3-dimethyl-6-oxohexyl]sulfinylethylsulfinyl]-4,4-dimethylhexanoic acid
PubChem CID18752527
Molecular FormulaC19H34N2O5S2
Molecular Weight434.62 g/mol
Exact Mass434.19
IUPAC Name6-[2-[6-(cyanoamino)-3,3-dimethyl-6-oxohexyl]sulfinylethylsulfinyl]-4,4-dimethylhexanoic acid
SMILESCC(C)(CCC(=O)O)CCS(=O)CCS(=O)CCC(C)(C)CCC(=O)NC#N
InChIInChI=1S/C19H34N2O5S2/c1-18(2,7-5-16(22)21-15-20)9-11-27(25)13-14-28(26)12-10-19(3,4)8-6-17(23)24/h5-14H2,1-4H3,(H,21,22)(H,23,24)
InChIKeyIHYVKJNRMIQTHW-UHFFFAOYSA-N
XLogP2.56
TPSA124.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.62
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Analyze 6-[2-[6-(cyanoamino)-3,3-dimethyl-6-oxohexyl]sulfinylethylsulfinyl]-4,4-dimethylhexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[2-[6-(cyanoamino)-3,3-dimethyl-6-oxohexyl]sulfinylethylsulfinyl]-4,4-dimethylhexanoic acid?
The IUPAC name of 6-[2-[6-(cyanoamino)-3,3-dimethyl-6-oxohexyl]sulfinylethylsulfinyl]-4,4-dimethylhexanoic acid (CID 18752527) is 6-[2-[6-(cyanoamino)-3,3-dimethyl-6-oxohexyl]sulfinylethylsulfinyl]-4,4-dimethylhexanoic acid.
What is the SMILES notation for 6-[2-[6-(cyanoamino)-3,3-dimethyl-6-oxohexyl]sulfinylethylsulfinyl]-4,4-dimethylhexanoic acid?
The canonical SMILES for 6-[2-[6-(cyanoamino)-3,3-dimethyl-6-oxohexyl]sulfinylethylsulfinyl]-4,4-dimethylhexanoic acid is CC(C)(CCC(=O)O)CCS(=O)CCS(=O)CCC(C)(C)CCC(=O)NC#N.
What is the InChIKey of 6-[2-[6-(cyanoamino)-3,3-dimethyl-6-oxohexyl]sulfinylethylsulfinyl]-4,4-dimethylhexanoic acid?
The InChIKey is IHYVKJNRMIQTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N2O5S2/c1-18(2,7-5-16(22)21-15-20)9-11-27(25)13-14-28(26)12-10-19(3,4)8-6-17(23)24/h5-14H2,1-4H3,(H,21,22)(H,23,24).
What are the key properties of 6-[2-[6-(cyanoamino)-3,3-dimethyl-6-oxohexyl]sulfinylethylsulfinyl]-4,4-dimethylhexanoic acid?
6-[2-[6-(cyanoamino)-3,3-dimethyl-6-oxohexyl]sulfinylethylsulfinyl]-4,4-dimethylhexanoic acid has a molecular weight of 434.62 g/mol, XLogP of 2.56, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[6-(cyanoamino)-3,3-dimethyl-6-oxohexyl]sulfinylethylsulfinyl]-4,4-dimethylhexanoic acid is sourced from PubChem (CID 18752527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).