7-bromo-4-methyl-2,3,4,5-tetrahydro-1,2-benzothiazepine

C10H12BrNS — CID 118170492

IUPAC7-bromo-4-methyl-2,3,4,5-tetrahydro-1,2-benzothiazepine
SMILESCC1CNSc2ccc(Br)cc2C1
InChIInChI=1S/C10H12BrNS/c1-7-4-8-5-9(11)2-3-10(8)13-12-6-7/h2-3,5,7,12H,4,6H2,1H3
InChIKeyIROLMQHHXJWZJT-UHFFFAOYSA-N
MW258.18 g/mol
LogP3.24
Rot. Bonds

About 7-bromo-4-methyl-2,3,4,5-tetrahydro-1,2-benzothiazepine

7-bromo-4-methyl-2,3,4,5-tetrahydro-1,2-benzothiazepine (PubChem CID 118170492) has the molecular formula C10H12BrNS and a molecular weight of 258.18 g/mol. Its IUPAC name is 7-bromo-4-methyl-2,3,4,5-tetrahydro-1,2-benzothiazepine.

Molecular Properties

Compound Name7-bromo-4-methyl-2,3,4,5-tetrahydro-1,2-benzothiazepine
PubChem CID118170492
Molecular FormulaC10H12BrNS
Molecular Weight258.18 g/mol
Exact Mass256.99
IUPAC Name7-bromo-4-methyl-2,3,4,5-tetrahydro-1,2-benzothiazepine
SMILESCC1CNSc2ccc(Br)cc2C1
InChIInChI=1S/C10H12BrNS/c1-7-4-8-5-9(11)2-3-10(8)13-12-6-7/h2-3,5,7,12H,4,6H2,1H3
InChIKeyIROLMQHHXJWZJT-UHFFFAOYSA-N
XLogP3.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.18
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-methyl-2,3,4,5-tetrahydro-1,2-benzothiazepine?
The IUPAC name of 7-bromo-4-methyl-2,3,4,5-tetrahydro-1,2-benzothiazepine (CID 118170492) is 7-bromo-4-methyl-2,3,4,5-tetrahydro-1,2-benzothiazepine.
What is the SMILES notation for 7-bromo-4-methyl-2,3,4,5-tetrahydro-1,2-benzothiazepine?
The canonical SMILES for 7-bromo-4-methyl-2,3,4,5-tetrahydro-1,2-benzothiazepine is CC1CNSc2ccc(Br)cc2C1.
What is the InChIKey of 7-bromo-4-methyl-2,3,4,5-tetrahydro-1,2-benzothiazepine?
The InChIKey is IROLMQHHXJWZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNS/c1-7-4-8-5-9(11)2-3-10(8)13-12-6-7/h2-3,5,7,12H,4,6H2,1H3.
What are the key properties of 7-bromo-4-methyl-2,3,4,5-tetrahydro-1,2-benzothiazepine?
7-bromo-4-methyl-2,3,4,5-tetrahydro-1,2-benzothiazepine has a molecular weight of 258.18 g/mol, XLogP of 3.24, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-methyl-2,3,4,5-tetrahydro-1,2-benzothiazepine is sourced from PubChem (CID 118170492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).