3,4,5,6-tetramethylthiazepine

C9H13NS — CID 175359734

IUPAC3,4,5,6-tetramethylthiazepine
SMILESCC1=CSN=C(C)C(C)=C1C
InChIInChI=1S/C9H13NS/c1-6-5-11-10-9(4)8(3)7(6)2/h5H,1-4H3
InChIKeyYMJGLZOKLBDZAA-UHFFFAOYSA-N
MW167.28 g/mol
LogP3.35
Rot. Bonds

About 3,4,5,6-tetramethylthiazepine

3,4,5,6-tetramethylthiazepine (PubChem CID 175359734) has the molecular formula C9H13NS and a molecular weight of 167.28 g/mol. Its IUPAC name is 3,4,5,6-tetramethylthiazepine.

Molecular Properties

Compound Name3,4,5,6-tetramethylthiazepine
PubChem CID175359734
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC Name3,4,5,6-tetramethylthiazepine
SMILESCC1=CSN=C(C)C(C)=C1C
InChIInChI=1S/C9H13NS/c1-6-5-11-10-9(4)8(3)7(6)2/h5H,1-4H3
InChIKeyYMJGLZOKLBDZAA-UHFFFAOYSA-N
XLogP3.35
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 53.35
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 3,4,5,6-tetramethylthiazepine?
The IUPAC name of 3,4,5,6-tetramethylthiazepine (CID 175359734) is 3,4,5,6-tetramethylthiazepine.
What is the SMILES notation for 3,4,5,6-tetramethylthiazepine?
The canonical SMILES for 3,4,5,6-tetramethylthiazepine is CC1=CSN=C(C)C(C)=C1C.
What is the InChIKey of 3,4,5,6-tetramethylthiazepine?
The InChIKey is YMJGLZOKLBDZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS/c1-6-5-11-10-9(4)8(3)7(6)2/h5H,1-4H3.
What are the key properties of 3,4,5,6-tetramethylthiazepine?
3,4,5,6-tetramethylthiazepine has a molecular weight of 167.28 g/mol, XLogP of 3.35, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetramethylthiazepine is sourced from PubChem (CID 175359734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).