3,4,5-trimethyl-6,7-dihydrothiazepine

C8H13NS — CID 121354022

IUPAC3,4,5-trimethyl-6,7-dihydrothiazepine
SMILESCC1=NSCCC(C)=C1C
InChIInChI=1S/C8H13NS/c1-6-4-5-10-9-8(3)7(6)2/h4-5H2,1-3H3
InChIKeyQLTWBWSCJSGHQP-UHFFFAOYSA-N
MW155.27 g/mol
LogP2.84
Rot. Bonds

About 3,4,5-trimethyl-6,7-dihydrothiazepine

3,4,5-trimethyl-6,7-dihydrothiazepine (PubChem CID 121354022) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is 3,4,5-trimethyl-6,7-dihydrothiazepine.

Molecular Properties

Compound Name3,4,5-trimethyl-6,7-dihydrothiazepine
PubChem CID121354022
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC Name3,4,5-trimethyl-6,7-dihydrothiazepine
SMILESCC1=NSCCC(C)=C1C
InChIInChI=1S/C8H13NS/c1-6-4-5-10-9-8(3)7(6)2/h4-5H2,1-3H3
InChIKeyQLTWBWSCJSGHQP-UHFFFAOYSA-N
XLogP2.84
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 ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethyl-6,7-dihydrothiazepine?
The IUPAC name of 3,4,5-trimethyl-6,7-dihydrothiazepine (CID 121354022) is 3,4,5-trimethyl-6,7-dihydrothiazepine.
What is the SMILES notation for 3,4,5-trimethyl-6,7-dihydrothiazepine?
The canonical SMILES for 3,4,5-trimethyl-6,7-dihydrothiazepine is CC1=NSCCC(C)=C1C.
What is the InChIKey of 3,4,5-trimethyl-6,7-dihydrothiazepine?
The InChIKey is QLTWBWSCJSGHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NS/c1-6-4-5-10-9-8(3)7(6)2/h4-5H2,1-3H3.
What are the key properties of 3,4,5-trimethyl-6,7-dihydrothiazepine?
3,4,5-trimethyl-6,7-dihydrothiazepine has a molecular weight of 155.27 g/mol, XLogP of 2.84, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethyl-6,7-dihydrothiazepine is sourced from PubChem (CID 121354022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).