2,5-dimethyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile

C8H12N2S — CID 76764524

IUPAC2,5-dimethyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile
SMILESCC1=C(C#N)CSC(C)CN1
InChIInChI=1S/C8H12N2S/c1-6-4-10-7(2)8(3-9)5-11-6/h6,10H,4-5H2,1-2H3
InChIKeyXTELSXYCMWVKCO-UHFFFAOYSA-N
MW168.26 g/mol
LogP1.51
Rot. Bonds

About 2,5-dimethyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile

2,5-dimethyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile (PubChem CID 76764524) has the molecular formula C8H12N2S and a molecular weight of 168.26 g/mol. Its IUPAC name is 2,5-dimethyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile.

Molecular Properties

Compound Name2,5-dimethyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile
PubChem CID76764524
Molecular FormulaC8H12N2S
Molecular Weight168.26 g/mol
Exact Mass168.07
IUPAC Name2,5-dimethyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile
SMILESCC1=C(C#N)CSC(C)CN1
InChIInChI=1S/C8H12N2S/c1-6-4-10-7(2)8(3-9)5-11-6/h6,10H,4-5H2,1-2H3
InChIKeyXTELSXYCMWVKCO-UHFFFAOYSA-N
XLogP1.51
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-Methyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile
CID 76764457
2-Methyl-5-propan-2-yl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile
CID 76764479
5-Tert-butyl-7-methyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile
CID 76764484
5-Ethyl-2-methyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile
CID 76764496
5-Ethyl-3-propan-2-yl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile
CID 76764504
5,7-Dimethyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile
CID 76764520
3-Ethyl-5-methyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile
CID 101847133
5-Methyl-3-propan-2-yl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile
CID 101847134
5-Tert-butyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile
CID 101847136
5-Ethyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile
CID 101847137
3,5-Diethyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile
CID 101847138
5-Propan-2-yl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile
CID 101847141

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile?
The IUPAC name of 2,5-dimethyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile (CID 76764524) is 2,5-dimethyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile.
What is the SMILES notation for 2,5-dimethyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile?
The canonical SMILES for 2,5-dimethyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile is CC1=C(C#N)CSC(C)CN1.
What is the InChIKey of 2,5-dimethyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile?
The InChIKey is XTELSXYCMWVKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2S/c1-6-4-10-7(2)8(3-9)5-11-6/h6,10H,4-5H2,1-2H3.
What are the key properties of 2,5-dimethyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile?
2,5-dimethyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile has a molecular weight of 168.26 g/mol, XLogP of 1.51, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile is sourced from PubChem (CID 76764524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).