2-cyanopentan-2-yl benzenecarbodithioate;ethane;formic acid

C16H23NO2S2 — CID 144844918

IUPAC2-cyanopentan-2-yl benzenecarbodithioate;ethane;formic acid
SMILESCC.CCCC(C)(C#N)SC(=S)c1ccccc1.O=CO
InChIInChI=1S/C13H15NS2.C2H6.CH2O2/c1-3-9-13(2,10-14)16-12(15)11-7-5-4-6-8-11;1-2;2-1-3/h4-8H,3,9H2,1-2H3;1-2H3;1H,(H,2,3)
InChIKeyVXIASZWGVXWWIW-UHFFFAOYSA-N
MW325.50 g/mol
LogP4.90
Rot. Bonds4

About 2-cyanopentan-2-yl benzenecarbodithioate;ethane;formic acid

2-cyanopentan-2-yl benzenecarbodithioate;ethane;formic acid (PubChem CID 144844918) has the molecular formula C16H23NO2S2 and a molecular weight of 325.50 g/mol. Its IUPAC name is 2-cyanopentan-2-yl benzenecarbodithioate;ethane;formic acid.

Molecular Properties

Compound Name2-cyanopentan-2-yl benzenecarbodithioate;ethane;formic acid
PubChem CID144844918
Molecular FormulaC16H23NO2S2
Molecular Weight325.50 g/mol
Exact Mass325.12
IUPAC Name2-cyanopentan-2-yl benzenecarbodithioate;ethane;formic acid
SMILESCC.CCCC(C)(C#N)SC(=S)c1ccccc1.O=CO
InChIInChI=1S/C13H15NS2.C2H6.CH2O2/c1-3-9-13(2,10-14)16-12(15)11-7-5-4-6-8-11;1-2;2-1-3/h4-8H,3,9H2,1-2H3;1-2H3;1H,(H,2,3)
InChIKeyVXIASZWGVXWWIW-UHFFFAOYSA-N
XLogP4.90
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(benzenecarbonothioylsulfanyl)-3-cyanobutyl] formate
CID 177090643
[2-cyano-5-[(2-oxothiolan-3-yl)amino]pentan-2-yl] benzenecarbodithioate
CID 132534581
4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoic acid;4-[(4-carboxy-2-cyanobutan-2-yl)diazenyl]-4-cyanopentanoic acid;4-(2-methylprop-2-enoyloxy)benzoic acid
CID 161198128
2,3,3-trimethylbutan-2-yl benzenecarbodithioate
CID 59257508
6-(2-aminoethylcarbamoyl)-8-(benzenecarbonothioylsulfanyl)-4-cyano-4,5,5,6,8-pentamethylnonanoic acid
CID 146507503
(2,5-dimethyl-1-methyliminohepta-5,6-dien-2-yl) benzenecarbodithioate
CID 143271106
4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoic acid;[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methyl 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoate
CID 161206810
benzene;benzoic acid;formic acid;hydrate
CID 141387822
ethyl benzenecarbodithioate
CID 578579
2-phenylpropan-2-yl 4-benzoylbenzenecarbodithioate
CID 59819125
fluoro 2-(benzenecarbonothioylsulfanyl)-2-methylpropanoate
CID 144720077
ethane;methyl benzenecarbodithioate
CID 144606812

Frequently Asked Questions

What is the IUPAC name of 2-cyanopentan-2-yl benzenecarbodithioate;ethane;formic acid?
The IUPAC name of 2-cyanopentan-2-yl benzenecarbodithioate;ethane;formic acid (CID 144844918) is 2-cyanopentan-2-yl benzenecarbodithioate;ethane;formic acid.
What is the SMILES notation for 2-cyanopentan-2-yl benzenecarbodithioate;ethane;formic acid?
The canonical SMILES for 2-cyanopentan-2-yl benzenecarbodithioate;ethane;formic acid is CC.CCCC(C)(C#N)SC(=S)c1ccccc1.O=CO.
What is the InChIKey of 2-cyanopentan-2-yl benzenecarbodithioate;ethane;formic acid?
The InChIKey is VXIASZWGVXWWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NS2.C2H6.CH2O2/c1-3-9-13(2,10-14)16-12(15)11-7-5-4-6-8-11;1-2;2-1-3/h4-8H,3,9H2,1-2H3;1-2H3;1H,(H,2,3).
What are the key properties of 2-cyanopentan-2-yl benzenecarbodithioate;ethane;formic acid?
2-cyanopentan-2-yl benzenecarbodithioate;ethane;formic acid has a molecular weight of 325.50 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanopentan-2-yl benzenecarbodithioate;ethane;formic acid is sourced from PubChem (CID 144844918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).