[3-(benzenecarbonothioylsulfanyl)-3-cyanobutyl] formate

C13H13NO2S2 — CID 177090643

IUPAC[3-(benzenecarbonothioylsulfanyl)-3-cyanobutyl] formate
SMILESCC(C#N)(CCOC=O)SC(=S)c1ccccc1
InChIInChI=1S/C13H13NO2S2/c1-13(9-14,7-8-16-10-15)18-12(17)11-5-3-2-4-6-11/h2-6,10H,7-8H2,1H3
InChIKeyUARHBOIBXUTHFI-UHFFFAOYSA-N
MW279.39 g/mol
LogP2.94
Rot. Bonds6

About [3-(benzenecarbonothioylsulfanyl)-3-cyanobutyl] formate

[3-(benzenecarbonothioylsulfanyl)-3-cyanobutyl] formate (PubChem CID 177090643) has the molecular formula C13H13NO2S2 and a molecular weight of 279.39 g/mol. Its IUPAC name is [3-(benzenecarbonothioylsulfanyl)-3-cyanobutyl] formate.

Molecular Properties

Compound Name[3-(benzenecarbonothioylsulfanyl)-3-cyanobutyl] formate
PubChem CID177090643
Molecular FormulaC13H13NO2S2
Molecular Weight279.39 g/mol
Exact Mass279.04
IUPAC Name[3-(benzenecarbonothioylsulfanyl)-3-cyanobutyl] formate
SMILESCC(C#N)(CCOC=O)SC(=S)c1ccccc1
InChIInChI=1S/C13H13NO2S2/c1-13(9-14,7-8-16-10-15)18-12(17)11-5-3-2-4-6-11/h2-6,10H,7-8H2,1H3
InChIKeyUARHBOIBXUTHFI-UHFFFAOYSA-N
XLogP2.94
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-cyanopentan-2-yl benzenecarbodithioate;ethane;formic acid
CID 144844918
[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
4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoic acid;[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methyl 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoate
CID 161206810
2-[28-(benzenecarbonothioylsulfanyl)-2-[6-carboxy-4-cyano-2,4-dimethyl-2-[2-(trimethylazaniumyl)ethoxycarbonyl]hexyl]-2,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecamethyl-29-oxo-29-[2-(trimethylazaniumyl)ethoxy]-4,6,8,10,12,14,16,18,20,22,24,26-dodecakis[2-(trimethylazaniumyl)ethoxycarbonyl]nonacosanoyl]oxyethyl-trimethylazanium
CID 132838605
2,3,3-trimethylbutan-2-yl benzenecarbodithioate
CID 59257508
7-O-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-[2-(2-hydroxyethyldisulfanyl)ethyl] 2-(benzenecarbonothioylsulfanyl)-4-cyano-2,4-dimethylheptanedioate
CID 139213577
fluoro 2-(benzenecarbonothioylsulfanyl)-2-methylpropanoate
CID 144720077
benzoic acid;ethyl formate
CID 158867459
(2,5-dimethyl-1-methyliminohepta-5,6-dien-2-yl) benzenecarbodithioate
CID 143271106
tert-butyl (4S)-4-[[2-[[4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoyl]amino]acetyl]amino]-5-[[2-[[(2S)-1-[[(2S)-1-(2-hydroxyethylamino)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoate
CID 101389308
2-phenylpropan-2-yl 4-benzoylbenzenecarbodithioate
CID 59819125

Frequently Asked Questions

What is the IUPAC name of [3-(benzenecarbonothioylsulfanyl)-3-cyanobutyl] formate?
The IUPAC name of [3-(benzenecarbonothioylsulfanyl)-3-cyanobutyl] formate (CID 177090643) is [3-(benzenecarbonothioylsulfanyl)-3-cyanobutyl] formate.
What is the SMILES notation for [3-(benzenecarbonothioylsulfanyl)-3-cyanobutyl] formate?
The canonical SMILES for [3-(benzenecarbonothioylsulfanyl)-3-cyanobutyl] formate is CC(C#N)(CCOC=O)SC(=S)c1ccccc1.
What is the InChIKey of [3-(benzenecarbonothioylsulfanyl)-3-cyanobutyl] formate?
The InChIKey is UARHBOIBXUTHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S2/c1-13(9-14,7-8-16-10-15)18-12(17)11-5-3-2-4-6-11/h2-6,10H,7-8H2,1H3.
What are the key properties of [3-(benzenecarbonothioylsulfanyl)-3-cyanobutyl] formate?
[3-(benzenecarbonothioylsulfanyl)-3-cyanobutyl] formate has a molecular weight of 279.39 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzenecarbonothioylsulfanyl)-3-cyanobutyl] formate is sourced from PubChem (CID 177090643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).