2-methyl-6-methylsulfanyl-3H-azepine

C8H11NS — CID 142858939

IUPAC2-methyl-6-methylsulfanyl-3H-azepine
SMILESCSC1=CN=C(C)CC=C1
InChIInChI=1S/C8H11NS/c1-7-4-3-5-8(10-2)6-9-7/h3,5-6H,4H2,1-2H3
InChIKeyVTPOAQLSQTUHKH-UHFFFAOYSA-N
MW153.25 g/mol
LogP2.61
Rot. Bonds1

About 2-methyl-6-methylsulfanyl-3H-azepine

2-methyl-6-methylsulfanyl-3H-azepine (PubChem CID 142858939) has the molecular formula C8H11NS and a molecular weight of 153.25 g/mol. Its IUPAC name is 2-methyl-6-methylsulfanyl-3H-azepine.

Molecular Properties

Compound Name2-methyl-6-methylsulfanyl-3H-azepine
PubChem CID142858939
Molecular FormulaC8H11NS
Molecular Weight153.25 g/mol
Exact Mass153.06
IUPAC Name2-methyl-6-methylsulfanyl-3H-azepine
SMILESCSC1=CN=C(C)CC=C1
InChIInChI=1S/C8H11NS/c1-7-4-3-5-8(10-2)6-9-7/h3,5-6H,4H2,1-2H3
InChIKeyVTPOAQLSQTUHKH-UHFFFAOYSA-N
XLogP2.61
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.25
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Methyl-7-methylsulfanyl-3h-azepine
CID 129742944
(7-Methyl-6-methylideneazepin-3-yl)methanethiol
CID 91136918
N-methyl-1-methylsulfanylhepta-4,6-dien-3-imine
CID 123333106
N-methyl-5-methylsulfanylhepta-1,4,6-trien-3-imine
CID 123528853
3-ethylsulfinyl-2-methyl-3H-azepine
CID 130310485
3H-azepin-2-ylmethanethiol
CID 143108390
ethane;2-methyl-3H-azepine
CID 143383332
(4Z)-N-ethyl-1-methylsulfanylhepta-4,6-dien-3-imine
CID 144752184
10-Thia-2-azabicyclo[5.5.0]dodeca-1,3,5,7,11-pentaene
CID 153879265
7-methyl-4-methylsulfanyl-4H-azepine
CID 167149974
2,6-bis(methylsulfanyl)-3H-azepine
CID 14115558
(Z)-4-methylsulfanyl-N-[(Z)-prop-1-enyl]pent-3-en-2-imine
CID 141864708

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-methylsulfanyl-3H-azepine?
The IUPAC name of 2-methyl-6-methylsulfanyl-3H-azepine (CID 142858939) is 2-methyl-6-methylsulfanyl-3H-azepine.
What is the SMILES notation for 2-methyl-6-methylsulfanyl-3H-azepine?
The canonical SMILES for 2-methyl-6-methylsulfanyl-3H-azepine is CSC1=CN=C(C)CC=C1.
What is the InChIKey of 2-methyl-6-methylsulfanyl-3H-azepine?
The InChIKey is VTPOAQLSQTUHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NS/c1-7-4-3-5-8(10-2)6-9-7/h3,5-6H,4H2,1-2H3.
What are the key properties of 2-methyl-6-methylsulfanyl-3H-azepine?
2-methyl-6-methylsulfanyl-3H-azepine has a molecular weight of 153.25 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-methylsulfanyl-3H-azepine is sourced from PubChem (CID 142858939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).