2-methyl-1,4-thiazepine

C6H7NS — CID 19766152

IUPAC2-methyl-1,4-thiazepine
SMILESCC1=CN=CC=CS1
InChIInChI=1S/C6H7NS/c1-6-5-7-3-2-4-8-6/h2-5H,1H3
InChIKeyQSGTUXCFVKOETA-UHFFFAOYSA-N
MW125.20 g/mol
LogP2.18
Rot. Bonds

About 2-methyl-1,4-thiazepine

2-methyl-1,4-thiazepine (PubChem CID 19766152) has the molecular formula C6H7NS and a molecular weight of 125.20 g/mol. Its IUPAC name is 2-methyl-1,4-thiazepine.

Molecular Properties

Compound Name2-methyl-1,4-thiazepine
PubChem CID19766152
Molecular FormulaC6H7NS
Molecular Weight125.20 g/mol
Exact Mass125.03
IUPAC Name2-methyl-1,4-thiazepine
SMILESCC1=CN=CC=CS1
InChIInChI=1S/C6H7NS/c1-6-5-7-3-2-4-8-6/h2-5H,1H3
InChIKeyQSGTUXCFVKOETA-UHFFFAOYSA-N
XLogP2.18
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.20
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,4-thiazepine?
The IUPAC name of 2-methyl-1,4-thiazepine (CID 19766152) is 2-methyl-1,4-thiazepine.
What is the SMILES notation for 2-methyl-1,4-thiazepine?
The canonical SMILES for 2-methyl-1,4-thiazepine is CC1=CN=CC=CS1.
What is the InChIKey of 2-methyl-1,4-thiazepine?
The InChIKey is QSGTUXCFVKOETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NS/c1-6-5-7-3-2-4-8-6/h2-5H,1H3.
What are the key properties of 2-methyl-1,4-thiazepine?
2-methyl-1,4-thiazepine has a molecular weight of 125.20 g/mol, XLogP of 2.18, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,4-thiazepine is sourced from PubChem (CID 19766152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).