4-[3-(trideuteriomethyl)-6,7-dihydro-5H-1,4-dithiepin-2-yl]benzonitrile

C13H13NS2 — CID 10634457

IUPAC4-[3-(trideuteriomethyl)-6,7-dihydro-5H-1,4-dithiepin-2-yl]benzonitrile
SMILES[2H]C([2H])([2H])C1=C(c2ccc(C#N)cc2)SCCCS1
InChIInChI=1S/C13H13NS2/c1-10-13(16-8-2-7-15-10)12-5-3-11(9-14)4-6-12/h3-6H,2,7-8H2,1H3/i1D3
InChIKeyWKWDEPHAZBZDRK-FIBGUPNXSA-N
MW250.41 g/mol
LogP4.12
Rot. Bonds2

About 4-[3-(trideuteriomethyl)-6,7-dihydro-5H-1,4-dithiepin-2-yl]benzonitrile

4-[3-(trideuteriomethyl)-6,7-dihydro-5H-1,4-dithiepin-2-yl]benzonitrile (PubChem CID 10634457) has the molecular formula C13H13NS2 and a molecular weight of 250.41 g/mol. Its IUPAC name is 4-[3-(trideuteriomethyl)-6,7-dihydro-5H-1,4-dithiepin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(trideuteriomethyl)-6,7-dihydro-5H-1,4-dithiepin-2-yl]benzonitrile
PubChem CID10634457
Molecular FormulaC13H13NS2
Molecular Weight250.41 g/mol
Exact Mass250.07
IUPAC Name4-[3-(trideuteriomethyl)-6,7-dihydro-5H-1,4-dithiepin-2-yl]benzonitrile
SMILES[2H]C([2H])([2H])C1=C(c2ccc(C#N)cc2)SCCCS1
InChIInChI=1S/C13H13NS2/c1-10-13(16-8-2-7-15-10)12-5-3-11(9-14)4-6-12/h3-6H,2,7-8H2,1H3/i1D3
InChIKeyWKWDEPHAZBZDRK-FIBGUPNXSA-N
XLogP4.12
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1Z,3Z)-3-(4-cyanophenyl)-6,14-dimethyl-5,8,12,15,16,17-hexathiatricyclo[11.2.1.14,7]heptadeca-1,3,6,13-tetraen-2-yl]benzonitrile;dichloromethane
CID 139119507
azane;benzene-1,4-dicarbonitrile
CID 174336566
4-(trideuteriomethylsulfanyl)benzonitrile
CID 165111795
azulene-6-carbonitrile
CID 91533837
4-(6-methylcyclohexa-1,5-dien-1-yl)benzonitrile
CID 153394358
4-[2-(4-cyanophenyl)-3,4-dimethylidenecyclobuten-1-yl]benzonitrile
CID 164887684
4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzonitrile
CID 102136380
4-[4-(4-tert-butylphenyl)phenyl]benzonitrile
CID 68636211
6-phenyl-2,3-dihydro-1,4-dithiine-5-carbonitrile
CID 11401726
ethanol;4-[2,3,4,5,6-pentakis(4-cyanophenyl)phenyl]benzonitrile
CID 139144298
ethane;4-pyridin-4-ylbenzonitrile
CID 142098064
4-(4-phosphanylphenyl)benzonitrile
CID 154518680

Frequently Asked Questions

What is the IUPAC name of 4-[3-(trideuteriomethyl)-6,7-dihydro-5H-1,4-dithiepin-2-yl]benzonitrile?
The IUPAC name of 4-[3-(trideuteriomethyl)-6,7-dihydro-5H-1,4-dithiepin-2-yl]benzonitrile (CID 10634457) is 4-[3-(trideuteriomethyl)-6,7-dihydro-5H-1,4-dithiepin-2-yl]benzonitrile.
What is the SMILES notation for 4-[3-(trideuteriomethyl)-6,7-dihydro-5H-1,4-dithiepin-2-yl]benzonitrile?
The canonical SMILES for 4-[3-(trideuteriomethyl)-6,7-dihydro-5H-1,4-dithiepin-2-yl]benzonitrile is [2H]C([2H])([2H])C1=C(c2ccc(C#N)cc2)SCCCS1.
What is the InChIKey of 4-[3-(trideuteriomethyl)-6,7-dihydro-5H-1,4-dithiepin-2-yl]benzonitrile?
The InChIKey is WKWDEPHAZBZDRK-FIBGUPNXSA-N. The full InChI is InChI=1S/C13H13NS2/c1-10-13(16-8-2-7-15-10)12-5-3-11(9-14)4-6-12/h3-6H,2,7-8H2,1H3/i1D3.
What are the key properties of 4-[3-(trideuteriomethyl)-6,7-dihydro-5H-1,4-dithiepin-2-yl]benzonitrile?
4-[3-(trideuteriomethyl)-6,7-dihydro-5H-1,4-dithiepin-2-yl]benzonitrile has a molecular weight of 250.41 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(trideuteriomethyl)-6,7-dihydro-5H-1,4-dithiepin-2-yl]benzonitrile is sourced from PubChem (CID 10634457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).