2H-1,6-thiazecine

C8H9NS — CID 70543927

IUPAC2H-1,6-thiazecine
SMILESC1=C/N=C\C=CCSC=C1
InChIInChI=1S/C8H9NS/c1-3-7-10-8-4-2-6-9-5-1/h1-7H,8H2/b4-2?,5-1?,7-3?,9-6-
InChIKeyRVWUCGLYSRZBRZ-LBTIVUTDSA-N
MW151.23 g/mol
LogP2.39
Rot. Bonds

About 2H-1,6-thiazecine

2H-1,6-thiazecine (PubChem CID 70543927) has the molecular formula C8H9NS and a molecular weight of 151.23 g/mol. Its IUPAC name is 2H-1,6-thiazecine.

Molecular Properties

Compound Name2H-1,6-thiazecine
PubChem CID70543927
Molecular FormulaC8H9NS
Molecular Weight151.23 g/mol
Exact Mass151.05
IUPAC Name2H-1,6-thiazecine
SMILESC1=C/N=C\C=CCSC=C1
InChIInChI=1S/C8H9NS/c1-3-7-10-8-4-2-6-9-5-1/h1-7H,8H2/b4-2?,5-1?,7-3?,9-6-
InChIKeyRVWUCGLYSRZBRZ-LBTIVUTDSA-N
XLogP2.39
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.23
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2H-1,6-thiazecine?
The IUPAC name of 2H-1,6-thiazecine (CID 70543927) is 2H-1,6-thiazecine.
What is the SMILES notation for 2H-1,6-thiazecine?
The canonical SMILES for 2H-1,6-thiazecine is C1=C/N=C\C=CCSC=C1.
What is the InChIKey of 2H-1,6-thiazecine?
The InChIKey is RVWUCGLYSRZBRZ-LBTIVUTDSA-N. The full InChI is InChI=1S/C8H9NS/c1-3-7-10-8-4-2-6-9-5-1/h1-7H,8H2/b4-2?,5-1?,7-3?,9-6-.
What are the key properties of 2H-1,6-thiazecine?
2H-1,6-thiazecine has a molecular weight of 151.23 g/mol, XLogP of 2.39, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-1,6-thiazecine is sourced from PubChem (CID 70543927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).