4,7-dibutyl-2-oxo-1,3-benzodithiole-5,6-dicarbonitrile

C17H18N2OS2 — CID 102413844

IUPAC4,7-dibutyl-2-oxo-1,3-benzodithiole-5,6-dicarbonitrile
SMILESCCCCc1c(C#N)c(C#N)c(CCCC)c2sc(=O)sc12
InChIInChI=1S/C17H18N2OS2/c1-3-5-7-11-13(9-18)14(10-19)12(8-6-4-2)16-15(11)21-17(20)22-16/h3-8H2,1-2H3
InChIKeyJIDDASCQWGNZRQ-UHFFFAOYSA-N
MW330.48 g/mol
LogP4.75
Rot. Bonds6

About 4,7-dibutyl-2-oxo-1,3-benzodithiole-5,6-dicarbonitrile

4,7-dibutyl-2-oxo-1,3-benzodithiole-5,6-dicarbonitrile (PubChem CID 102413844) has the molecular formula C17H18N2OS2 and a molecular weight of 330.48 g/mol. Its IUPAC name is 4,7-dibutyl-2-oxo-1,3-benzodithiole-5,6-dicarbonitrile.

Molecular Properties

Compound Name4,7-dibutyl-2-oxo-1,3-benzodithiole-5,6-dicarbonitrile
PubChem CID102413844
Molecular FormulaC17H18N2OS2
Molecular Weight330.48 g/mol
Exact Mass330.09
IUPAC Name4,7-dibutyl-2-oxo-1,3-benzodithiole-5,6-dicarbonitrile
SMILESCCCCc1c(C#N)c(C#N)c(CCCC)c2sc(=O)sc12
InChIInChI=1S/C17H18N2OS2/c1-3-5-7-11-13(9-18)14(10-19)12(8-6-4-2)16-15(11)21-17(20)22-16/h3-8H2,1-2H3
InChIKeyJIDDASCQWGNZRQ-UHFFFAOYSA-N
XLogP4.75
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 132568370
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1,2,3,4,5,6-hexabutylbenzene
CID 12586860
4,6-bis[(E)-2-(3,4-dibutylthiophen-2-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one
CID 44557184
3,6-dihexyl-2,5-dimethylthieno[3,2-b]thiophene
CID 59265645
2,7-diamino-5-butyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-6-carbonitrile
CID 135847939
2-butyl-3-hydroxycycloprop-2-en-1-one
CID 59755512
2-butoxyethyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
CID 60541223
5-amino-3-butyl-1,2-thiazole-4-carbonitrile
CID 70536955
1,3,5-tributyl-2,4,6-trimethylbenzene
CID 123628431
5,6,11,12,17,18,23,24,29,30-decabutyl-31,32,33,34,35-pentathiahexacyclo[26.2.1.14,7.110,13.116,19.122,25]pentatriaconta-1,2,3,5,7,8,9,11,13,14,15,17,19,20,21,23,25,26,27,29-icosaene
CID 102372768
5-butylthiophene-3-carbonitrile
CID 174913029

Frequently Asked Questions

What is the IUPAC name of 4,7-dibutyl-2-oxo-1,3-benzodithiole-5,6-dicarbonitrile?
The IUPAC name of 4,7-dibutyl-2-oxo-1,3-benzodithiole-5,6-dicarbonitrile (CID 102413844) is 4,7-dibutyl-2-oxo-1,3-benzodithiole-5,6-dicarbonitrile.
What is the SMILES notation for 4,7-dibutyl-2-oxo-1,3-benzodithiole-5,6-dicarbonitrile?
The canonical SMILES for 4,7-dibutyl-2-oxo-1,3-benzodithiole-5,6-dicarbonitrile is CCCCc1c(C#N)c(C#N)c(CCCC)c2sc(=O)sc12.
What is the InChIKey of 4,7-dibutyl-2-oxo-1,3-benzodithiole-5,6-dicarbonitrile?
The InChIKey is JIDDASCQWGNZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS2/c1-3-5-7-11-13(9-18)14(10-19)12(8-6-4-2)16-15(11)21-17(20)22-16/h3-8H2,1-2H3.
What are the key properties of 4,7-dibutyl-2-oxo-1,3-benzodithiole-5,6-dicarbonitrile?
4,7-dibutyl-2-oxo-1,3-benzodithiole-5,6-dicarbonitrile has a molecular weight of 330.48 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dibutyl-2-oxo-1,3-benzodithiole-5,6-dicarbonitrile is sourced from PubChem (CID 102413844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).