7-methylsulfinyl-2,3,4,5-tetrahydro-1H-3-benzazepine

C11H15NOS — CID 21242902

IUPAC7-methylsulfinyl-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESCS(=O)c1ccc2c(c1)CCNCC2
InChIInChI=1S/C11H15NOS/c1-14(13)11-3-2-9-4-6-12-7-5-10(9)8-11/h2-3,8,12H,4-7H2,1H3
InChIKeyQAJQRYLPWKBILY-UHFFFAOYSA-N
MW209.31 g/mol
LogP1.11
Rot. Bonds1

About 7-methylsulfinyl-2,3,4,5-tetrahydro-1H-3-benzazepine

7-methylsulfinyl-2,3,4,5-tetrahydro-1H-3-benzazepine (PubChem CID 21242902) has the molecular formula C11H15NOS and a molecular weight of 209.31 g/mol. Its IUPAC name is 7-methylsulfinyl-2,3,4,5-tetrahydro-1H-3-benzazepine.

Molecular Properties

Compound Name7-methylsulfinyl-2,3,4,5-tetrahydro-1H-3-benzazepine
PubChem CID21242902
Molecular FormulaC11H15NOS
Molecular Weight209.31 g/mol
Exact Mass209.09
IUPAC Name7-methylsulfinyl-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESCS(=O)c1ccc2c(c1)CCNCC2
InChIInChI=1S/C11H15NOS/c1-14(13)11-3-2-9-4-6-12-7-5-10(9)8-11/h2-3,8,12H,4-7H2,1H3
InChIKeyQAJQRYLPWKBILY-UHFFFAOYSA-N
XLogP1.11
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-methylsulfinyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The IUPAC name of 7-methylsulfinyl-2,3,4,5-tetrahydro-1H-3-benzazepine (CID 21242902) is 7-methylsulfinyl-2,3,4,5-tetrahydro-1H-3-benzazepine.
What is the SMILES notation for 7-methylsulfinyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The canonical SMILES for 7-methylsulfinyl-2,3,4,5-tetrahydro-1H-3-benzazepine is CS(=O)c1ccc2c(c1)CCNCC2.
What is the InChIKey of 7-methylsulfinyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The InChIKey is QAJQRYLPWKBILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NOS/c1-14(13)11-3-2-9-4-6-12-7-5-10(9)8-11/h2-3,8,12H,4-7H2,1H3.
What are the key properties of 7-methylsulfinyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
7-methylsulfinyl-2,3,4,5-tetrahydro-1H-3-benzazepine has a molecular weight of 209.31 g/mol, XLogP of 1.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylsulfinyl-2,3,4,5-tetrahydro-1H-3-benzazepine is sourced from PubChem (CID 21242902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).