2,2,5-trimethyl-6,7-dihydro-5H-1,4-thiazepine

C8H15NS — CID 123866591

IUPAC2,2,5-trimethyl-6,7-dihydro-5H-1,4-thiazepine
SMILESCC1CCSC(C)(C)C=N1
InChIInChI=1S/C8H15NS/c1-7-4-5-10-8(2,3)6-9-7/h6-7H,4-5H2,1-3H3
InChIKeyWMVVXMTUDNOLMR-UHFFFAOYSA-N
MW157.28 g/mol
LogP2.36
Rot. Bonds

About 2,2,5-trimethyl-6,7-dihydro-5H-1,4-thiazepine

2,2,5-trimethyl-6,7-dihydro-5H-1,4-thiazepine (PubChem CID 123866591) has the molecular formula C8H15NS and a molecular weight of 157.28 g/mol. Its IUPAC name is 2,2,5-trimethyl-6,7-dihydro-5H-1,4-thiazepine.

Molecular Properties

Compound Name2,2,5-trimethyl-6,7-dihydro-5H-1,4-thiazepine
PubChem CID123866591
Molecular FormulaC8H15NS
Molecular Weight157.28 g/mol
Exact Mass157.09
IUPAC Name2,2,5-trimethyl-6,7-dihydro-5H-1,4-thiazepine
SMILESCC1CCSC(C)(C)C=N1
InChIInChI=1S/C8H15NS/c1-7-4-5-10-8(2,3)6-9-7/h6-7H,4-5H2,1-3H3
InChIKeyWMVVXMTUDNOLMR-UHFFFAOYSA-N
XLogP2.36
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.28
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,5-trimethyl-6,7-dihydro-5H-1,4-thiazepine?
The IUPAC name of 2,2,5-trimethyl-6,7-dihydro-5H-1,4-thiazepine (CID 123866591) is 2,2,5-trimethyl-6,7-dihydro-5H-1,4-thiazepine.
What is the SMILES notation for 2,2,5-trimethyl-6,7-dihydro-5H-1,4-thiazepine?
The canonical SMILES for 2,2,5-trimethyl-6,7-dihydro-5H-1,4-thiazepine is CC1CCSC(C)(C)C=N1.
What is the InChIKey of 2,2,5-trimethyl-6,7-dihydro-5H-1,4-thiazepine?
The InChIKey is WMVVXMTUDNOLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NS/c1-7-4-5-10-8(2,3)6-9-7/h6-7H,4-5H2,1-3H3.
What are the key properties of 2,2,5-trimethyl-6,7-dihydro-5H-1,4-thiazepine?
2,2,5-trimethyl-6,7-dihydro-5H-1,4-thiazepine has a molecular weight of 157.28 g/mol, XLogP of 2.36, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5-trimethyl-6,7-dihydro-5H-1,4-thiazepine is sourced from PubChem (CID 123866591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).