5-(3-bromo-2-pyridinyl)-1,2,5-dithiazepane

C9H11BrN2S2 — CID 131101938

IUPAC5-(3-bromo-2-pyridinyl)-1,2,5-dithiazepane
SMILESBrc1cccnc1N1CCSSCC1
InChIInChI=1S/C9H11BrN2S2/c10-8-2-1-3-11-9(8)12-4-6-13-14-7-5-12/h1-3H,4-7H2
InChIKeyICKXTJRAJTWBSD-UHFFFAOYSA-N
MW291.24 g/mol
LogP3.05
Rot. Bonds1

About 5-(3-bromo-2-pyridinyl)-1,2,5-dithiazepane

5-(3-bromo-2-pyridinyl)-1,2,5-dithiazepane (PubChem CID 131101938) has the molecular formula C9H11BrN2S2 and a molecular weight of 291.24 g/mol. Its IUPAC name is 5-(3-bromo-2-pyridinyl)-1,2,5-dithiazepane.

Molecular Properties

Compound Name5-(3-bromo-2-pyridinyl)-1,2,5-dithiazepane
PubChem CID131101938
Molecular FormulaC9H11BrN2S2
Molecular Weight291.24 g/mol
Exact Mass289.95
IUPAC Name5-(3-bromo-2-pyridinyl)-1,2,5-dithiazepane
SMILESBrc1cccnc1N1CCSSCC1
InChIInChI=1S/C9H11BrN2S2/c10-8-2-1-3-11-9(8)12-4-6-13-14-7-5-12/h1-3H,4-7H2
InChIKeyICKXTJRAJTWBSD-UHFFFAOYSA-N
XLogP3.05
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.24
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-2-pyrrolidin-1-ylpyridine
CID 46739525
3-bromo-2-(4,4-dimethylpiperidin-1-yl)pyridine
CID 55209852
3-bromo-2-(3,3-difluoropyrrolidin-1-yl)pyridine
CID 86810762
3-bromo-2-(4-methoxypiperidin-1-yl)pyridine
CID 61375060
8-(3-bromo-2-pyridinyl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 67246417
1-(3-bromo-2-pyridinyl)-4-hydroxypiperidine-4-carboxylic acid
CID 69227330
4-[4-(3-bromo-2-pyridinyl)piperazin-1-yl]pyrazolo[1,5-a]pyrazine
CID 166605461
6-(3-bromo-2-pyridinyl)-6-azaspiro[3.4]octane
CID 130994092
1-(3-bromo-2-pyridinyl)-3-methylpiperazine
CID 62478564
1-(3-bromo-2-pyridinyl)-4-(2-methylpropyl)piperazine
CID 55116545
3-bromo-2-[3-(bromomethyl)pyrrolidin-1-yl]pyridine
CID 80679963
1-[4-(3-bromo-2-pyridinyl)piperazin-1-yl]-2-hydroxyethanone
CID 167825204

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-2-pyridinyl)-1,2,5-dithiazepane?
The IUPAC name of 5-(3-bromo-2-pyridinyl)-1,2,5-dithiazepane (CID 131101938) is 5-(3-bromo-2-pyridinyl)-1,2,5-dithiazepane.
What is the SMILES notation for 5-(3-bromo-2-pyridinyl)-1,2,5-dithiazepane?
The canonical SMILES for 5-(3-bromo-2-pyridinyl)-1,2,5-dithiazepane is Brc1cccnc1N1CCSSCC1.
What is the InChIKey of 5-(3-bromo-2-pyridinyl)-1,2,5-dithiazepane?
The InChIKey is ICKXTJRAJTWBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2S2/c10-8-2-1-3-11-9(8)12-4-6-13-14-7-5-12/h1-3H,4-7H2.
What are the key properties of 5-(3-bromo-2-pyridinyl)-1,2,5-dithiazepane?
5-(3-bromo-2-pyridinyl)-1,2,5-dithiazepane has a molecular weight of 291.24 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-2-pyridinyl)-1,2,5-dithiazepane is sourced from PubChem (CID 131101938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).