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

C7H10N2S — CID 76764457

IUPAC5-methyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile
SMILESCC1=C(C#N)CSCCN1
InChIInChI=1S/C7H10N2S/c1-6-7(4-8)5-10-3-2-9-6/h9H,2-3,5H2,1H3
InChIKeyPLKCOUCVQFYSGG-UHFFFAOYSA-N
MW154.24 g/mol
LogP1.12
Rot. Bonds

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

5-methyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile (PubChem CID 76764457) has the molecular formula C7H10N2S and a molecular weight of 154.24 g/mol. Its IUPAC name is 5-methyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile.

Molecular Properties

Compound Name5-methyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile
PubChem CID76764457
Molecular FormulaC7H10N2S
Molecular Weight154.24 g/mol
Exact Mass154.06
IUPAC Name5-methyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile
SMILESCC1=C(C#N)CSCCN1
InChIInChI=1S/C7H10N2S/c1-6-7(4-8)5-10-3-2-9-6/h9H,2-3,5H2,1H3
InChIKeyPLKCOUCVQFYSGG-UHFFFAOYSA-N
XLogP1.12
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.24
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-Ethyl-2-methyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile
CID 76764496
5,7-Dimethyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile
CID 76764520
2,5-Dimethyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile
CID 76764524
5-methyl-1-methylidene-3,4-dihydro-2H-1,4-thiazine-6-carbonitrile
CID 20655720
5-methyl-3,4-dihydro-2H-1,4-thiazine-6-carbonitrile
CID 20655721
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-Ethyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile
CID 101847137
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 5-methyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile?
The IUPAC name of 5-methyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile (CID 76764457) is 5-methyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile.
What is the SMILES notation for 5-methyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile?
The canonical SMILES for 5-methyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile is CC1=C(C#N)CSCCN1.
What is the InChIKey of 5-methyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile?
The InChIKey is PLKCOUCVQFYSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2S/c1-6-7(4-8)5-10-3-2-9-6/h9H,2-3,5H2,1H3.
What are the key properties of 5-methyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile?
5-methyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile has a molecular weight of 154.24 g/mol, XLogP of 1.12, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile is sourced from PubChem (CID 76764457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).