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

C11H18N2S — CID 76764484

IUPAC5-tert-butyl-7-methyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile
SMILESCC1SCCNC(C(C)(C)C)=C1C#N
InChIInChI=1S/C11H18N2S/c1-8-9(7-12)10(11(2,3)4)13-5-6-14-8/h8,13H,5-6H2,1-4H3
InChIKeyFIRAXIBJBQWYCD-UHFFFAOYSA-N
MW210.35 g/mol
LogP2.54
Rot. Bonds

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

5-tert-butyl-7-methyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile (PubChem CID 76764484) has the molecular formula C11H18N2S and a molecular weight of 210.35 g/mol. Its IUPAC name is 5-tert-butyl-7-methyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile.

Molecular Properties

Compound Name5-tert-butyl-7-methyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile
PubChem CID76764484
Molecular FormulaC11H18N2S
Molecular Weight210.35 g/mol
Exact Mass210.12
IUPAC Name5-tert-butyl-7-methyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile
SMILESCC1SCCNC(C(C)(C)C)=C1C#N
InChIInChI=1S/C11H18N2S/c1-8-9(7-12)10(11(2,3)4)13-5-6-14-8/h8,13H,5-6H2,1-4H3
InChIKeyFIRAXIBJBQWYCD-UHFFFAOYSA-N
XLogP2.54
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.35
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Methyl-5-propan-2-yl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile
CID 76764479
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
2,5-Dimethyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile
CID 76764524
2,3-Ditert-butyl-4,5,6,7-tetrahydro-1,4-thiazepine
CID 171431847
4-N-ethyl-3,3,6,6-tetramethyl-2,7-dihydrothiepine-4,5-diamine;propan-2-amine
CID 178049975
3-Ethyl-5-methyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile
CID 101847133
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 5-tert-butyl-7-methyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile?
The IUPAC name of 5-tert-butyl-7-methyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile (CID 76764484) is 5-tert-butyl-7-methyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile.
What is the SMILES notation for 5-tert-butyl-7-methyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile?
The canonical SMILES for 5-tert-butyl-7-methyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile is CC1SCCNC(C(C)(C)C)=C1C#N.
What is the InChIKey of 5-tert-butyl-7-methyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile?
The InChIKey is FIRAXIBJBQWYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2S/c1-8-9(7-12)10(11(2,3)4)13-5-6-14-8/h8,13H,5-6H2,1-4H3.
What are the key properties of 5-tert-butyl-7-methyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile?
5-tert-butyl-7-methyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile has a molecular weight of 210.35 g/mol, XLogP of 2.54, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-7-methyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile is sourced from PubChem (CID 76764484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).