2-methylsulfanyl-2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-benzo[b]azepine

C11H21NS — CID 67912948

IUPAC2-methylsulfanyl-2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-benzo[b]azepine
SMILESCSC1CCCC2CCCCC2N1
InChIInChI=1S/C11H21NS/c1-13-11-8-4-6-9-5-2-3-7-10(9)12-11/h9-12H,2-8H2,1H3
InChIKeyOTIDNDSDOSDFKD-UHFFFAOYSA-N
MW199.36 g/mol
LogP3.01
Rot. Bonds1

About 2-methylsulfanyl-2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-benzo[b]azepine

2-methylsulfanyl-2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-benzo[b]azepine (PubChem CID 67912948) has the molecular formula C11H21NS and a molecular weight of 199.36 g/mol. Its IUPAC name is 2-methylsulfanyl-2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-benzo[b]azepine.

Molecular Properties

Compound Name2-methylsulfanyl-2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-benzo[b]azepine
PubChem CID67912948
Molecular FormulaC11H21NS
Molecular Weight199.36 g/mol
Exact Mass199.14
IUPAC Name2-methylsulfanyl-2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-benzo[b]azepine
SMILESCSC1CCCC2CCCCC2N1
InChIInChI=1S/C11H21NS/c1-13-11-8-4-6-9-5-2-3-7-10(9)12-11/h9-12H,2-8H2,1H3
InChIKeyOTIDNDSDOSDFKD-UHFFFAOYSA-N
XLogP3.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.36
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-benzo[b]azepine?
The IUPAC name of 2-methylsulfanyl-2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-benzo[b]azepine (CID 67912948) is 2-methylsulfanyl-2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-benzo[b]azepine.
What is the SMILES notation for 2-methylsulfanyl-2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-benzo[b]azepine?
The canonical SMILES for 2-methylsulfanyl-2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-benzo[b]azepine is CSC1CCCC2CCCCC2N1.
What is the InChIKey of 2-methylsulfanyl-2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-benzo[b]azepine?
The InChIKey is OTIDNDSDOSDFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NS/c1-13-11-8-4-6-9-5-2-3-7-10(9)12-11/h9-12H,2-8H2,1H3.
What are the key properties of 2-methylsulfanyl-2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-benzo[b]azepine?
2-methylsulfanyl-2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-benzo[b]azepine has a molecular weight of 199.36 g/mol, XLogP of 3.01, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-benzo[b]azepine is sourced from PubChem (CID 67912948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).