2-cyanopropan-2-yl 4-(2-dimethylphosphoryloxyethoxy)benzenecarbodithioate;6-[2-[4-(2-cyanopropan-2-ylsulfanylcarbothioyl)phenoxy]ethoxy]-6-oxohexanoic acid;4-[9-[4-(2-cyanopropan-2-ylsulfanylcarbothioyl)phenoxy]nonoxy]-4-oxobutanoic acid

C58H76N3O13PS6 — CID 158282770

IUPAC2-cyanopropan-2-yl 4-(2-dimethylphosphoryloxyethoxy)benzenecarbodithioate;6-[2-[4-(2-cyanopropan-2-ylsulfanylcarbothioyl)phenoxy]ethoxy]-6-oxohexanoic acid;4-[9-[4-(2-cyanopropan-2-ylsulfanylcarbothioyl)phenoxy]nonoxy]-4-oxobutanoic acid
SMILESCC(C)(C#N)SC(=S)c1ccc(OCCCCCCCCCOC(=O)CCC(=O)O)cc1.CC(C)(C#N)SC(=S)c1ccc(OCCOC(=O)CCCCC(=O)O)cc1.CC(C)(C#N)SC(=S)c1ccc(OCCOP(C)(C)=O)cc1
InChIInChI=1S/C24H33NO5S2.C19H23NO5S2.C15H20NO3PS2/c1-24(2,18-25)32-23(31)19-10-12-20(13-11-19)29-16-8-6-4-3-5-7-9-17-30-22(28)15-14-21(26)27;1-19(2,13-20)27-18(26)14-7-9-15(10-8-14)24-11-12-25-17(23)6-4-3-5-16(21)22;1-15(2,11-16)22-14(21)12-5-7-13(8-6-12)18-9-10-19-20(3,4)17/h10-13H,3-9,14-17H2,1-2H3,(H,26,27);7-10H,3-6,11-12H2,1-2H3,(H,21,22);5-8H,9-10H2,1-4H3
InChIKeyGKKIIWHMDQGBFY-UHFFFAOYSA-N
MW1246.63 g/mol
LogP14.21
Rot. Bonds34

About 2-cyanopropan-2-yl 4-(2-dimethylphosphoryloxyethoxy)benzenecarbodithioate;6-[2-[4-(2-cyanopropan-2-ylsulfanylcarbothioyl)phenoxy]ethoxy]-6-oxohexanoic acid;4-[9-[4-(2-cyanopropan-2-ylsulfanylcarbothioyl)phenoxy]nonoxy]-4-oxobutanoic acid

2-cyanopropan-2-yl 4-(2-dimethylphosphoryloxyethoxy)benzenecarbodithioate;6-[2-[4-(2-cyanopropan-2-ylsulfanylcarbothioyl)phenoxy]ethoxy]-6-oxohexanoic acid;4-[9-[4-(2-cyanopropan-2-ylsulfanylcarbothioyl)phenoxy]nonoxy]-4-oxobutanoic acid (PubChem CID 158282770) has the molecular formula C58H76N3O13PS6 and a molecular weight of 1246.63 g/mol. Its IUPAC name is 2-cyanopropan-2-yl 4-(2-dimethylphosphoryloxyethoxy)benzenecarbodithioate;6-[2-[4-(2-cyanopropan-2-ylsulfanylcarbothioyl)phenoxy]ethoxy]-6-oxohexanoic acid;4-[9-[4-(2-cyanopropan-2-ylsulfanylcarbothioyl)phenoxy]nonoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-cyanopropan-2-yl 4-(2-dimethylphosphoryloxyethoxy)benzenecarbodithioate;6-[2-[4-(2-cyanopropan-2-ylsulfanylcarbothioyl)phenoxy]ethoxy]-6-oxohexanoic acid;4-[9-[4-(2-cyanopropan-2-ylsulfanylcarbothioyl)phenoxy]nonoxy]-4-oxobutanoic acid
PubChem CID158282770
Molecular FormulaC58H76N3O13PS6
Molecular Weight1246.63 g/mol
Exact Mass1245.34
IUPAC Name2-cyanopropan-2-yl 4-(2-dimethylphosphoryloxyethoxy)benzenecarbodithioate;6-[2-[4-(2-cyanopropan-2-ylsulfanylcarbothioyl)phenoxy]ethoxy]-6-oxohexanoic acid;4-[9-[4-(2-cyanopropan-2-ylsulfanylcarbothioyl)phenoxy]nonoxy]-4-oxobutanoic acid
SMILESCC(C)(C#N)SC(=S)c1ccc(OCCCCCCCCCOC(=O)CCC(=O)O)cc1.CC(C)(C#N)SC(=S)c1ccc(OCCOC(=O)CCCCC(=O)O)cc1.CC(C)(C#N)SC(=S)c1ccc(OCCOP(C)(C)=O)cc1
InChIInChI=1S/C24H33NO5S2.C19H23NO5S2.C15H20NO3PS2/c1-24(2,18-25)32-23(31)19-10-12-20(13-11-19)29-16-8-6-4-3-5-7-9-17-30-22(28)15-14-21(26)27;1-19(2,13-20)27-18(26)14-7-9-15(10-8-14)24-11-12-25-17(23)6-4-3-5-16(21)22;1-15(2,11-16)22-14(21)12-5-7-13(8-6-12)18-9-10-19-20(3,4)17/h10-13H,3-9,14-17H2,1-2H3,(H,26,27);7-10H,3-6,11-12H2,1-2H3,(H,21,22);5-8H,9-10H2,1-4H3
InChIKeyGKKIIWHMDQGBFY-UHFFFAOYSA-N
XLogP14.21
TPSA252.56 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds34
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001246.63
LogP ≤ 514.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 2-cyanopropan-2-yl 4-(2-dimethylphosphoryloxyethoxy)benzenecarbodithioate;6-[2-[4-(2-cyanopropan-2-ylsulfanylcarbothioyl)phenoxy]ethoxy]-6-oxohexanoic acid;4-[9-[4-(2-cyanopropan-2-ylsulfanylcarbothioyl)phenoxy]nonoxy]-4-oxobutanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

6-(4-cyanophenoxy)hexanoic acid
CID 22388922
4-(7-carboxyheptoxy)benzoic acid
CID 54128004
5-(4-cyanophenoxy)pentanoic acid
CID 18767503
10-nonoxy-10-oxodecanoic acid;terephthalic acid
CID 174983486
bis[6-[6-(4-methylphenoxy)hexoxy]-6-oxohexyl] butanedioate
CID 58027900
14-(2-methoxyethoxy)-14-oxotetradecanoic acid
CID 174560231
6-[4-[4-[4-[4-[4-(3-carboxypropanoyloxy)butoxy]-4-oxobutanoyl]oxybutoxy]-4-oxobutanoyl]oxybutoxy]-6-oxohexanoic acid
CID 101096929
methyl 4-(5-octoxy-5-oxopentoxy)benzoate
CID 101216766
18-(9-carboxynonanoyloxy)octadecanoic acid
CID 87097649
2-[2-(2-methoxyethoxy)ethoxy]ethyl 11-(4-methylphenoxy)undecanoate
CID 23522622
6-(4-acetylphenoxy)hexyl 5-(2-methylprop-2-enoyloxy)pentanoate
CID 122605836
6-(4-aminophenoxy)hexanoic acid
CID 3028577

Frequently Asked Questions

What is the IUPAC name of 2-cyanopropan-2-yl 4-(2-dimethylphosphoryloxyethoxy)benzenecarbodithioate;6-[2-[4-(2-cyanopropan-2-ylsulfanylcarbothioyl)phenoxy]ethoxy]-6-oxohexanoic acid;4-[9-[4-(2-cyanopropan-2-ylsulfanylcarbothioyl)phenoxy]nonoxy]-4-oxobutanoic acid?
The IUPAC name of 2-cyanopropan-2-yl 4-(2-dimethylphosphoryloxyethoxy)benzenecarbodithioate;6-[2-[4-(2-cyanopropan-2-ylsulfanylcarbothioyl)phenoxy]ethoxy]-6-oxohexanoic acid;4-[9-[4-(2-cyanopropan-2-ylsulfanylcarbothioyl)phenoxy]nonoxy]-4-oxobutanoic acid (CID 158282770) is 2-cyanopropan-2-yl 4-(2-dimethylphosphoryloxyethoxy)benzenecarbodithioate;6-[2-[4-(2-cyanopropan-2-ylsulfanylcarbothioyl)phenoxy]ethoxy]-6-oxohexanoic acid;4-[9-[4-(2-cyanopropan-2-ylsulfanylcarbothioyl)phenoxy]nonoxy]-4-oxobutanoic acid.
What is the SMILES notation for 2-cyanopropan-2-yl 4-(2-dimethylphosphoryloxyethoxy)benzenecarbodithioate;6-[2-[4-(2-cyanopropan-2-ylsulfanylcarbothioyl)phenoxy]ethoxy]-6-oxohexanoic acid;4-[9-[4-(2-cyanopropan-2-ylsulfanylcarbothioyl)phenoxy]nonoxy]-4-oxobutanoic acid?
The canonical SMILES for 2-cyanopropan-2-yl 4-(2-dimethylphosphoryloxyethoxy)benzenecarbodithioate;6-[2-[4-(2-cyanopropan-2-ylsulfanylcarbothioyl)phenoxy]ethoxy]-6-oxohexanoic acid;4-[9-[4-(2-cyanopropan-2-ylsulfanylcarbothioyl)phenoxy]nonoxy]-4-oxobutanoic acid is CC(C)(C#N)SC(=S)c1ccc(OCCCCCCCCCOC(=O)CCC(=O)O)cc1.CC(C)(C#N)SC(=S)c1ccc(OCCOC(=O)CCCCC(=O)O)cc1.CC(C)(C#N)SC(=S)c1ccc(OCCOP(C)(C)=O)cc1.
What is the InChIKey of 2-cyanopropan-2-yl 4-(2-dimethylphosphoryloxyethoxy)benzenecarbodithioate;6-[2-[4-(2-cyanopropan-2-ylsulfanylcarbothioyl)phenoxy]ethoxy]-6-oxohexanoic acid;4-[9-[4-(2-cyanopropan-2-ylsulfanylcarbothioyl)phenoxy]nonoxy]-4-oxobutanoic acid?
The InChIKey is GKKIIWHMDQGBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO5S2.C19H23NO5S2.C15H20NO3PS2/c1-24(2,18-25)32-23(31)19-10-12-20(13-11-19)29-16-8-6-4-3-5-7-9-17-30-22(28)15-14-21(26)27;1-19(2,13-20)27-18(26)14-7-9-15(10-8-14)24-11-12-25-17(23)6-4-3-5-16(21)22;1-15(2,11-16)22-14(21)12-5-7-13(8-6-12)18-9-10-19-20(3,4)17/h10-13H,3-9,14-17H2,1-2H3,(H,26,27);7-10H,3-6,11-12H2,1-2H3,(H,21,22);5-8H,9-10H2,1-4H3.
What are the key properties of 2-cyanopropan-2-yl 4-(2-dimethylphosphoryloxyethoxy)benzenecarbodithioate;6-[2-[4-(2-cyanopropan-2-ylsulfanylcarbothioyl)phenoxy]ethoxy]-6-oxohexanoic acid;4-[9-[4-(2-cyanopropan-2-ylsulfanylcarbothioyl)phenoxy]nonoxy]-4-oxobutanoic acid?
2-cyanopropan-2-yl 4-(2-dimethylphosphoryloxyethoxy)benzenecarbodithioate;6-[2-[4-(2-cyanopropan-2-ylsulfanylcarbothioyl)phenoxy]ethoxy]-6-oxohexanoic acid;4-[9-[4-(2-cyanopropan-2-ylsulfanylcarbothioyl)phenoxy]nonoxy]-4-oxobutanoic acid has a molecular weight of 1246.63 g/mol, XLogP of 14.21, 34 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanopropan-2-yl 4-(2-dimethylphosphoryloxyethoxy)benzenecarbodithioate;6-[2-[4-(2-cyanopropan-2-ylsulfanylcarbothioyl)phenoxy]ethoxy]-6-oxohexanoic acid;4-[9-[4-(2-cyanopropan-2-ylsulfanylcarbothioyl)phenoxy]nonoxy]-4-oxobutanoic acid is sourced from PubChem (CID 158282770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).