1-(2-bromoethyl)-4-methylsulfonyl-1,4-diazepane

C8H17BrN2O2S — CID 80667871

IUPAC1-(2-bromoethyl)-4-methylsulfonyl-1,4-diazepane
SMILESCS(=O)(=O)N1CCCN(CCBr)CC1
InChIInChI=1S/C8H17BrN2O2S/c1-14(12,13)11-5-2-4-10(6-3-9)7-8-11/h2-8H2,1H3
InChIKeyMRJWTSSNWDUTTB-UHFFFAOYSA-N
MW285.21 g/mol
LogP0.35
Rot. Bonds3

About 1-(2-bromoethyl)-4-methylsulfonyl-1,4-diazepane

1-(2-bromoethyl)-4-methylsulfonyl-1,4-diazepane (PubChem CID 80667871) has the molecular formula C8H17BrN2O2S and a molecular weight of 285.21 g/mol. Its IUPAC name is 1-(2-bromoethyl)-4-methylsulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2-bromoethyl)-4-methylsulfonyl-1,4-diazepane
PubChem CID80667871
Molecular FormulaC8H17BrN2O2S
Molecular Weight285.21 g/mol
Exact Mass284.02
IUPAC Name1-(2-bromoethyl)-4-methylsulfonyl-1,4-diazepane
SMILESCS(=O)(=O)N1CCCN(CCBr)CC1
InChIInChI=1S/C8H17BrN2O2S/c1-14(12,13)11-5-2-4-10(6-3-9)7-8-11/h2-8H2,1H3
InChIKeyMRJWTSSNWDUTTB-UHFFFAOYSA-N
XLogP0.35
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.21
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)-4-methylsulfonyl-1,4-diazepane?
The IUPAC name of 1-(2-bromoethyl)-4-methylsulfonyl-1,4-diazepane (CID 80667871) is 1-(2-bromoethyl)-4-methylsulfonyl-1,4-diazepane.
What is the SMILES notation for 1-(2-bromoethyl)-4-methylsulfonyl-1,4-diazepane?
The canonical SMILES for 1-(2-bromoethyl)-4-methylsulfonyl-1,4-diazepane is CS(=O)(=O)N1CCCN(CCBr)CC1.
What is the InChIKey of 1-(2-bromoethyl)-4-methylsulfonyl-1,4-diazepane?
The InChIKey is MRJWTSSNWDUTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17BrN2O2S/c1-14(12,13)11-5-2-4-10(6-3-9)7-8-11/h2-8H2,1H3.
What are the key properties of 1-(2-bromoethyl)-4-methylsulfonyl-1,4-diazepane?
1-(2-bromoethyl)-4-methylsulfonyl-1,4-diazepane has a molecular weight of 285.21 g/mol, XLogP of 0.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-4-methylsulfonyl-1,4-diazepane is sourced from PubChem (CID 80667871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).