7-amino-9-bromo-3,4-dihydro-2H-1-benzothiepin-5-one

C10H10BrNOS — CID 82379047

IUPAC7-amino-9-bromo-3,4-dihydro-2H-1-benzothiepin-5-one
SMILESNc1cc(Br)c2c(c1)C(=O)CCCS2
InChIInChI=1S/C10H10BrNOS/c11-8-5-6(12)4-7-9(13)2-1-3-14-10(7)8/h4-5H,1-3,12H2
InChIKeyLRIXVPTWGUSFRT-UHFFFAOYSA-N
MW272.17 g/mol
LogP3.10
Rot. Bonds

About 7-amino-9-bromo-3,4-dihydro-2H-1-benzothiepin-5-one

7-amino-9-bromo-3,4-dihydro-2H-1-benzothiepin-5-one (PubChem CID 82379047) has the molecular formula C10H10BrNOS and a molecular weight of 272.17 g/mol. Its IUPAC name is 7-amino-9-bromo-3,4-dihydro-2H-1-benzothiepin-5-one.

Molecular Properties

Compound Name7-amino-9-bromo-3,4-dihydro-2H-1-benzothiepin-5-one
PubChem CID82379047
Molecular FormulaC10H10BrNOS
Molecular Weight272.17 g/mol
Exact Mass270.97
IUPAC Name7-amino-9-bromo-3,4-dihydro-2H-1-benzothiepin-5-one
SMILESNc1cc(Br)c2c(c1)C(=O)CCCS2
InChIInChI=1S/C10H10BrNOS/c11-8-5-6(12)4-7-9(13)2-1-3-14-10(7)8/h4-5H,1-3,12H2
InChIKeyLRIXVPTWGUSFRT-UHFFFAOYSA-N
XLogP3.10
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.17
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-amino-9-fluoro-3,4-dihydro-2H-1-benzothiepin-5-one
CID 82394619
2-Amino-7-bromothioxanthen-9-one
CID 15474984
2-(4-Aminophenylthio)-1-(4-bromophenyl)ethan-1-one
CID 4144648
5-Amino-2-(2-bromophenyl)sulfanylbenzamide
CID 61306852
(3-Amino-5-bromophenyl)-(3-bromothiophen-2-yl)methanone
CID 81567750
(3-Amino-5-bromophenyl)-thiophen-2-ylmethanone
CID 81567801
(3-Amino-5-bromophenyl)-(3-methylthiophen-2-yl)methanone
CID 81568206
9-amino-7-bromo-3,4-dihydro-2H-1-benzothiepin-5-one
CID 82379049
9-Bromo-2,3,4,5-tetrahydro-1-benzothiepin-7-amine
CID 82380390
8-Amino-6-bromo-2,3-dihydrothiochromen-4-one
CID 82380413
6-Amino-8-bromo-2,3-dihydrothiochromen-4-one
CID 82380415
7-amino-9-methyl-3,4-dihydro-2H-1-benzothiepin-5-one
CID 82395570

Frequently Asked Questions

What is the IUPAC name of 7-amino-9-bromo-3,4-dihydro-2H-1-benzothiepin-5-one?
The IUPAC name of 7-amino-9-bromo-3,4-dihydro-2H-1-benzothiepin-5-one (CID 82379047) is 7-amino-9-bromo-3,4-dihydro-2H-1-benzothiepin-5-one.
What is the SMILES notation for 7-amino-9-bromo-3,4-dihydro-2H-1-benzothiepin-5-one?
The canonical SMILES for 7-amino-9-bromo-3,4-dihydro-2H-1-benzothiepin-5-one is Nc1cc(Br)c2c(c1)C(=O)CCCS2.
What is the InChIKey of 7-amino-9-bromo-3,4-dihydro-2H-1-benzothiepin-5-one?
The InChIKey is LRIXVPTWGUSFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNOS/c11-8-5-6(12)4-7-9(13)2-1-3-14-10(7)8/h4-5H,1-3,12H2.
What are the key properties of 7-amino-9-bromo-3,4-dihydro-2H-1-benzothiepin-5-one?
7-amino-9-bromo-3,4-dihydro-2H-1-benzothiepin-5-one has a molecular weight of 272.17 g/mol, XLogP of 3.10, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-9-bromo-3,4-dihydro-2H-1-benzothiepin-5-one is sourced from PubChem (CID 82379047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).