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

C8H13NS — CID 130329957

IUPAC2,4,5-trimethyl-7H-1,4-thiazepine
SMILESCC1=CN(C)C(C)=CCS1
InChIInChI=1S/C8H13NS/c1-7-4-5-10-8(2)6-9(7)3/h4,6H,5H2,1-3H3
InChIKeyUZKGRLOONCQKCS-UHFFFAOYSA-N
MW155.27 g/mol
LogP2.43
Rot. Bonds

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

2,4,5-trimethyl-7H-1,4-thiazepine (PubChem CID 130329957) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is 2,4,5-trimethyl-7H-1,4-thiazepine.

Molecular Properties

Compound Name2,4,5-trimethyl-7H-1,4-thiazepine
PubChem CID130329957
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC Name2,4,5-trimethyl-7H-1,4-thiazepine
SMILESCC1=CN(C)C(C)=CCS1
InChIInChI=1S/C8H13NS/c1-7-4-5-10-8(2)6-9(7)3/h4,6H,5H2,1-3H3
InChIKeyUZKGRLOONCQKCS-UHFFFAOYSA-N
XLogP2.43
TPSA3.24 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 ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4,5-trimethyl-7H-1,4-thiazepine?
The IUPAC name of 2,4,5-trimethyl-7H-1,4-thiazepine (CID 130329957) is 2,4,5-trimethyl-7H-1,4-thiazepine.
What is the SMILES notation for 2,4,5-trimethyl-7H-1,4-thiazepine?
The canonical SMILES for 2,4,5-trimethyl-7H-1,4-thiazepine is CC1=CN(C)C(C)=CCS1.
What is the InChIKey of 2,4,5-trimethyl-7H-1,4-thiazepine?
The InChIKey is UZKGRLOONCQKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NS/c1-7-4-5-10-8(2)6-9(7)3/h4,6H,5H2,1-3H3.
What are the key properties of 2,4,5-trimethyl-7H-1,4-thiazepine?
2,4,5-trimethyl-7H-1,4-thiazepine has a molecular weight of 155.27 g/mol, XLogP of 2.43, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trimethyl-7H-1,4-thiazepine is sourced from PubChem (CID 130329957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).