8-methyl-9-(sulfinatoamino)-1,2,3,4,5,6-hexahydro-1-benzazocine

C12H17N2O2S- — CID 20650568

IUPAC8-methyl-9-(sulfinatoamino)-1,2,3,4,5,6-hexahydro-1-benzazocine
SMILESCc1cc2c(cc1NS(=O)[O-])NCCCCC2
InChIInChI=1S/C12H18N2O2S/c1-9-7-10-5-3-2-4-6-13-12(10)8-11(9)14-17(15)16/h7-8,13-14H,2-6H2,1H3,(H,15,16)/p-1
InChIKeyUHVDGYLSUBKBDQ-UHFFFAOYSA-M
MW253.35 g/mol
LogP2.34
Rot. Bonds2

About 8-methyl-9-(sulfinatoamino)-1,2,3,4,5,6-hexahydro-1-benzazocine

8-methyl-9-(sulfinatoamino)-1,2,3,4,5,6-hexahydro-1-benzazocine (PubChem CID 20650568) has the molecular formula C12H17N2O2S- and a molecular weight of 253.35 g/mol. Its IUPAC name is 8-methyl-9-(sulfinatoamino)-1,2,3,4,5,6-hexahydro-1-benzazocine.

Molecular Properties

Compound Name8-methyl-9-(sulfinatoamino)-1,2,3,4,5,6-hexahydro-1-benzazocine
PubChem CID20650568
Molecular FormulaC12H17N2O2S-
Molecular Weight253.35 g/mol
Exact Mass253.10
IUPAC Name8-methyl-9-(sulfinatoamino)-1,2,3,4,5,6-hexahydro-1-benzazocine
SMILESCc1cc2c(cc1NS(=O)[O-])NCCCCC2
InChIInChI=1S/C12H18N2O2S/c1-9-7-10-5-3-2-4-6-13-12(10)8-11(9)14-17(15)16/h7-8,13-14H,2-6H2,1H3,(H,15,16)/p-1
InChIKeyUHVDGYLSUBKBDQ-UHFFFAOYSA-M
XLogP2.34
TPSA64.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 8-methyl-9-(sulfinatoamino)-1,2,3,4,5,6-hexahydro-1-benzazocine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-methyl-9-(sulfinatoamino)-1,2,3,4,5,6-hexahydro-1-benzazocine?
The IUPAC name of 8-methyl-9-(sulfinatoamino)-1,2,3,4,5,6-hexahydro-1-benzazocine (CID 20650568) is 8-methyl-9-(sulfinatoamino)-1,2,3,4,5,6-hexahydro-1-benzazocine.
What is the SMILES notation for 8-methyl-9-(sulfinatoamino)-1,2,3,4,5,6-hexahydro-1-benzazocine?
The canonical SMILES for 8-methyl-9-(sulfinatoamino)-1,2,3,4,5,6-hexahydro-1-benzazocine is Cc1cc2c(cc1NS(=O)[O-])NCCCCC2.
What is the InChIKey of 8-methyl-9-(sulfinatoamino)-1,2,3,4,5,6-hexahydro-1-benzazocine?
The InChIKey is UHVDGYLSUBKBDQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H18N2O2S/c1-9-7-10-5-3-2-4-6-13-12(10)8-11(9)14-17(15)16/h7-8,13-14H,2-6H2,1H3,(H,15,16)/p-1.
What are the key properties of 8-methyl-9-(sulfinatoamino)-1,2,3,4,5,6-hexahydro-1-benzazocine?
8-methyl-9-(sulfinatoamino)-1,2,3,4,5,6-hexahydro-1-benzazocine has a molecular weight of 253.35 g/mol, XLogP of 2.34, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-9-(sulfinatoamino)-1,2,3,4,5,6-hexahydro-1-benzazocine is sourced from PubChem (CID 20650568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).