1-methyl-7-methylsulfanyl-2,3,4,5-tetrahydroazepine

C8H15NS — CID 11665451

IUPAC1-methyl-7-methylsulfanyl-2,3,4,5-tetrahydroazepine
SMILESCSC1=CCCCCN1C
InChIInChI=1S/C8H15NS/c1-9-7-5-3-4-6-8(9)10-2/h6H,3-5,7H2,1-2H3
InChIKeyZCDCAJNQYGAMLT-UHFFFAOYSA-N
MW157.28 g/mol
LogP2.31
Rot. Bonds1

About 1-methyl-7-methylsulfanyl-2,3,4,5-tetrahydroazepine

1-methyl-7-methylsulfanyl-2,3,4,5-tetrahydroazepine (PubChem CID 11665451) has the molecular formula C8H15NS and a molecular weight of 157.28 g/mol. Its IUPAC name is 1-methyl-7-methylsulfanyl-2,3,4,5-tetrahydroazepine.

Molecular Properties

Compound Name1-methyl-7-methylsulfanyl-2,3,4,5-tetrahydroazepine
PubChem CID11665451
Molecular FormulaC8H15NS
Molecular Weight157.28 g/mol
Exact Mass157.09
IUPAC Name1-methyl-7-methylsulfanyl-2,3,4,5-tetrahydroazepine
SMILESCSC1=CCCCCN1C
InChIInChI=1S/C8H15NS/c1-9-7-5-3-4-6-8(9)10-2/h6H,3-5,7H2,1-2H3
InChIKeyZCDCAJNQYGAMLT-UHFFFAOYSA-N
XLogP2.31
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.28
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-7-methylsulfanyl-2,3,4,5-tetrahydroazepine?
The IUPAC name of 1-methyl-7-methylsulfanyl-2,3,4,5-tetrahydroazepine (CID 11665451) is 1-methyl-7-methylsulfanyl-2,3,4,5-tetrahydroazepine.
What is the SMILES notation for 1-methyl-7-methylsulfanyl-2,3,4,5-tetrahydroazepine?
The canonical SMILES for 1-methyl-7-methylsulfanyl-2,3,4,5-tetrahydroazepine is CSC1=CCCCCN1C.
What is the InChIKey of 1-methyl-7-methylsulfanyl-2,3,4,5-tetrahydroazepine?
The InChIKey is ZCDCAJNQYGAMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NS/c1-9-7-5-3-4-6-8(9)10-2/h6H,3-5,7H2,1-2H3.
What are the key properties of 1-methyl-7-methylsulfanyl-2,3,4,5-tetrahydroazepine?
1-methyl-7-methylsulfanyl-2,3,4,5-tetrahydroazepine has a molecular weight of 157.28 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-7-methylsulfanyl-2,3,4,5-tetrahydroazepine is sourced from PubChem (CID 11665451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).