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

C8H13NS — CID 142847826

IUPAC2,5,7-trimethyl-2,5-dihydro-1,4-thiazepine
SMILESCC1=CC(C)N=CC(C)S1
InChIInChI=1S/C8H13NS/c1-6-4-7(2)10-8(3)5-9-6/h4-6,8H,1-3H3
InChIKeyHUZGIVCRGIMMBP-UHFFFAOYSA-N
MW155.27 g/mol
LogP2.48
Rot. Bonds

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

2,5,7-trimethyl-2,5-dihydro-1,4-thiazepine (PubChem CID 142847826) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is 2,5,7-trimethyl-2,5-dihydro-1,4-thiazepine.

Molecular Properties

Compound Name2,5,7-trimethyl-2,5-dihydro-1,4-thiazepine
PubChem CID142847826
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC Name2,5,7-trimethyl-2,5-dihydro-1,4-thiazepine
SMILESCC1=CC(C)N=CC(C)S1
InChIInChI=1S/C8H13NS/c1-6-4-7(2)10-8(3)5-9-6/h4-6,8H,1-3H3
InChIKeyHUZGIVCRGIMMBP-UHFFFAOYSA-N
XLogP2.48
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.27
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Methyl-3-methylsulfanyl-2,5-dihydropyridine
CID 57325034
2,3,5a,9a-Tetrahydro-1,5-benzothiazepine
CID 91371791
N-[5-[ethyl(dimethyl)-lambda4-sulfanyl]hexa-2,5-dienyl]ethanimine
CID 123147571
2,4,7-Trimethyl-4,7-dihydro-1,3-thiazepine
CID 142964200

Frequently Asked Questions

What is the IUPAC name of 2,5,7-trimethyl-2,5-dihydro-1,4-thiazepine?
The IUPAC name of 2,5,7-trimethyl-2,5-dihydro-1,4-thiazepine (CID 142847826) is 2,5,7-trimethyl-2,5-dihydro-1,4-thiazepine.
What is the SMILES notation for 2,5,7-trimethyl-2,5-dihydro-1,4-thiazepine?
The canonical SMILES for 2,5,7-trimethyl-2,5-dihydro-1,4-thiazepine is CC1=CC(C)N=CC(C)S1.
What is the InChIKey of 2,5,7-trimethyl-2,5-dihydro-1,4-thiazepine?
The InChIKey is HUZGIVCRGIMMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NS/c1-6-4-7(2)10-8(3)5-9-6/h4-6,8H,1-3H3.
What are the key properties of 2,5,7-trimethyl-2,5-dihydro-1,4-thiazepine?
2,5,7-trimethyl-2,5-dihydro-1,4-thiazepine has a molecular weight of 155.27 g/mol, XLogP of 2.48, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,7-trimethyl-2,5-dihydro-1,4-thiazepine is sourced from PubChem (CID 142847826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).