[4-(3-cyano-3-methyl-1-phenylbutyl)-2,5-dioxooxolan-3-yl] benzenecarbodithioate

C23H21NO3S2 — CID 132522200

IUPAC[4-(3-cyano-3-methyl-1-phenylbutyl)-2,5-dioxooxolan-3-yl] benzenecarbodithioate
SMILESCC(C)(C#N)CC(c1ccccc1)C1C(=O)OC(=O)C1SC(=S)c1ccccc1
InChIInChI=1S/C23H21NO3S2/c1-23(2,14-24)13-17(15-9-5-3-6-10-15)18-19(21(26)27-20(18)25)29-22(28)16-11-7-4-8-12-16/h3-12,17-19H,13H2,1-2H3
InChIKeyNMTWJICYYZDEAA-UHFFFAOYSA-N
MW423.56 g/mol
LogP4.89
Rot. Bonds6

About [4-(3-cyano-3-methyl-1-phenylbutyl)-2,5-dioxooxolan-3-yl] benzenecarbodithioate

[4-(3-cyano-3-methyl-1-phenylbutyl)-2,5-dioxooxolan-3-yl] benzenecarbodithioate (PubChem CID 132522200) has the molecular formula C23H21NO3S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is [4-(3-cyano-3-methyl-1-phenylbutyl)-2,5-dioxooxolan-3-yl] benzenecarbodithioate.

Molecular Properties

Compound Name[4-(3-cyano-3-methyl-1-phenylbutyl)-2,5-dioxooxolan-3-yl] benzenecarbodithioate
PubChem CID132522200
Molecular FormulaC23H21NO3S2
Molecular Weight423.56 g/mol
Exact Mass423.10
IUPAC Name[4-(3-cyano-3-methyl-1-phenylbutyl)-2,5-dioxooxolan-3-yl] benzenecarbodithioate
SMILESCC(C)(C#N)CC(c1ccccc1)C1C(=O)OC(=O)C1SC(=S)c1ccccc1
InChIInChI=1S/C23H21NO3S2/c1-23(2,14-24)13-17(15-9-5-3-6-10-15)18-19(21(26)27-20(18)25)29-22(28)16-11-7-4-8-12-16/h3-12,17-19H,13H2,1-2H3
InChIKeyNMTWJICYYZDEAA-UHFFFAOYSA-N
XLogP4.89
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-cyanoethyl benzenecarbodithioate
CID 59751186
2-cyanopentan-2-yl benzenecarbodithioate;ethane;formic acid
CID 144844918
2-(4-methyl-2,5-dioxooxolan-3-yl)-3-(1-phenylpropyl)butanedioic acid
CID 54265099
[3-(benzenecarbonothioylsulfanyl)-3-cyanobutyl] formate
CID 177090643
N-(4-cyano-2,4-dimethylpentyl)-N-phenylacetamide
CID 163446116
[2-cyano-5-[(2-oxothiolan-3-yl)amino]pentan-2-yl] benzenecarbodithioate
CID 132534581
N-(2-cyano-2-methylpropyl)-2-hydroxy-2-phenylacetamide
CID 113372748
3-methyl-3H-1-benzofuran-2-one;oxalonitrile
CID 174570179
2-cyano-2-methyl-N-[(1S)-1-phenylethyl]butanamide
CID 114010389
3-cyanopropyl benzenecarbodithioate
CID 87563220
ethyl (2S)-2-(benzenecarbonothioylsulfanyl)-2-phenylacetate
CID 97182260
2-hydroxy-3-(3-oxo-1-phenylbutyl)-2,3-dihydrochromen-4-one
CID 126963599

Frequently Asked Questions

What is the IUPAC name of [4-(3-cyano-3-methyl-1-phenylbutyl)-2,5-dioxooxolan-3-yl] benzenecarbodithioate?
The IUPAC name of [4-(3-cyano-3-methyl-1-phenylbutyl)-2,5-dioxooxolan-3-yl] benzenecarbodithioate (CID 132522200) is [4-(3-cyano-3-methyl-1-phenylbutyl)-2,5-dioxooxolan-3-yl] benzenecarbodithioate.
What is the SMILES notation for [4-(3-cyano-3-methyl-1-phenylbutyl)-2,5-dioxooxolan-3-yl] benzenecarbodithioate?
The canonical SMILES for [4-(3-cyano-3-methyl-1-phenylbutyl)-2,5-dioxooxolan-3-yl] benzenecarbodithioate is CC(C)(C#N)CC(c1ccccc1)C1C(=O)OC(=O)C1SC(=S)c1ccccc1.
What is the InChIKey of [4-(3-cyano-3-methyl-1-phenylbutyl)-2,5-dioxooxolan-3-yl] benzenecarbodithioate?
The InChIKey is NMTWJICYYZDEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO3S2/c1-23(2,14-24)13-17(15-9-5-3-6-10-15)18-19(21(26)27-20(18)25)29-22(28)16-11-7-4-8-12-16/h3-12,17-19H,13H2,1-2H3.
What are the key properties of [4-(3-cyano-3-methyl-1-phenylbutyl)-2,5-dioxooxolan-3-yl] benzenecarbodithioate?
[4-(3-cyano-3-methyl-1-phenylbutyl)-2,5-dioxooxolan-3-yl] benzenecarbodithioate has a molecular weight of 423.56 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-cyano-3-methyl-1-phenylbutyl)-2,5-dioxooxolan-3-yl] benzenecarbodithioate is sourced from PubChem (CID 132522200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).