1,3-dithiole;2-pentylpropanedinitrile

C11H16N2S2 — CID 175516708

IUPAC1,3-dithiole;2-pentylpropanedinitrile
SMILESC1=CSCS1.CCCCCC(C#N)C#N
InChIInChI=1S/C8H12N2.C3H4S2/c1-2-3-4-5-8(6-9)7-10;1-2-5-3-4-1/h8H,2-5H2,1H3;1-2H,3H2
InChIKeyQTCBXIBBRIEHFE-UHFFFAOYSA-N
MW240.40 g/mol
LogP4.13
Rot. Bonds4

About 1,3-dithiole;2-pentylpropanedinitrile

1,3-dithiole;2-pentylpropanedinitrile (PubChem CID 175516708) has the molecular formula C11H16N2S2 and a molecular weight of 240.40 g/mol. Its IUPAC name is 1,3-dithiole;2-pentylpropanedinitrile.

Molecular Properties

Compound Name1,3-dithiole;2-pentylpropanedinitrile
PubChem CID175516708
Molecular FormulaC11H16N2S2
Molecular Weight240.40 g/mol
Exact Mass240.08
IUPAC Name1,3-dithiole;2-pentylpropanedinitrile
SMILESC1=CSCS1.CCCCCC(C#N)C#N
InChIInChI=1S/C8H12N2.C3H4S2/c1-2-3-4-5-8(6-9)7-10;1-2-5-3-4-1/h8H,2-5H2,1H3;1-2H,3H2
InChIKeyQTCBXIBBRIEHFE-UHFFFAOYSA-N
XLogP4.13
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.40
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-dithiole;pentane
CID 89438282
2-tetradeca-4,9-diynylpropanedinitrile
CID 10923092
2-octadecylicosanenitrile
CID 89491101
2-octyldodecanenitrile
CID 87721815
2-propylhexadecanenitrile
CID 54538320
2-[(pentylamino)methyl]propanedinitrile
CID 174860096
2-(hydroxymethyl)undecanenitrile
CID 63215515
2-[4-[fluoro(dimethyl)silyl]butyl]propanedinitrile
CID 140812632
2-(pyrrol-1-ylmethyl)heptanenitrile
CID 67854360
(2S,3R)-3-hydroxy-2-methyldecanenitrile
CID 50900060
2-butylheptanedinitrile
CID 175152726
6-hexyltridecanenitrile
CID 129015600

Frequently Asked Questions

What is the IUPAC name of 1,3-dithiole;2-pentylpropanedinitrile?
The IUPAC name of 1,3-dithiole;2-pentylpropanedinitrile (CID 175516708) is 1,3-dithiole;2-pentylpropanedinitrile.
What is the SMILES notation for 1,3-dithiole;2-pentylpropanedinitrile?
The canonical SMILES for 1,3-dithiole;2-pentylpropanedinitrile is C1=CSCS1.CCCCCC(C#N)C#N.
What is the InChIKey of 1,3-dithiole;2-pentylpropanedinitrile?
The InChIKey is QTCBXIBBRIEHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2.C3H4S2/c1-2-3-4-5-8(6-9)7-10;1-2-5-3-4-1/h8H,2-5H2,1H3;1-2H,3H2.
What are the key properties of 1,3-dithiole;2-pentylpropanedinitrile?
1,3-dithiole;2-pentylpropanedinitrile has a molecular weight of 240.40 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dithiole;2-pentylpropanedinitrile is sourced from PubChem (CID 175516708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).