[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(thiolan-3-yl)methanone

C12H21BrN2OS — CID 80666150

IUPAC[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(thiolan-3-yl)methanone
SMILESO=C(C1CCSC1)N1CCCN(CCBr)CC1
InChIInChI=1S/C12H21BrN2OS/c13-3-6-14-4-1-5-15(8-7-14)12(16)11-2-9-17-10-11/h11H,1-10H2
InChIKeyMOVAJRCDWKWZKP-UHFFFAOYSA-N
MW321.28 g/mol
LogP1.67
Rot. Bonds3

About [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(thiolan-3-yl)methanone

[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(thiolan-3-yl)methanone (PubChem CID 80666150) has the molecular formula C12H21BrN2OS and a molecular weight of 321.28 g/mol. Its IUPAC name is [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(thiolan-3-yl)methanone.

Molecular Properties

Compound Name[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(thiolan-3-yl)methanone
PubChem CID80666150
Molecular FormulaC12H21BrN2OS
Molecular Weight321.28 g/mol
Exact Mass320.06
IUPAC Name[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(thiolan-3-yl)methanone
SMILESO=C(C1CCSC1)N1CCCN(CCBr)CC1
InChIInChI=1S/C12H21BrN2OS/c13-3-6-14-4-1-5-15(8-7-14)12(16)11-2-9-17-10-11/h11H,1-10H2
InChIKeyMOVAJRCDWKWZKP-UHFFFAOYSA-N
XLogP1.67
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.28
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cyclopropyl-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 63308401
azepan-1-yl(thian-4-yl)methanone
CID 110856329
cycloheptyl-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 63309624
[4-(5-aminopentyl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 43252118
(3,3-difluoroazetidin-1-yl)-(thiolan-3-yl)methanone
CID 130744138
(4-benzylpiperazin-1-yl)-(thian-3-yl)methanone
CID 110853087
1-[4-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]ethanone
CID 63308410
(4-benzylpiperidin-1-yl)-(thiolan-3-yl)methanone
CID 110855778
1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 80666559
tert-butyl 4-(2-bromoethyl)-1,4-diazepane-1-carboxylate
CID 114293385
cyclopent-3-en-1-yl-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 64766485
[4-(2-bromoethyl)piperazin-1-yl]-(3-tricyclo[3.2.1.02,4]octanyl)methanone
CID 114097199

Frequently Asked Questions

What is the IUPAC name of [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(thiolan-3-yl)methanone?
The IUPAC name of [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(thiolan-3-yl)methanone (CID 80666150) is [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(thiolan-3-yl)methanone.
What is the SMILES notation for [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(thiolan-3-yl)methanone?
The canonical SMILES for [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(thiolan-3-yl)methanone is O=C(C1CCSC1)N1CCCN(CCBr)CC1.
What is the InChIKey of [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(thiolan-3-yl)methanone?
The InChIKey is MOVAJRCDWKWZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrN2OS/c13-3-6-14-4-1-5-15(8-7-14)12(16)11-2-9-17-10-11/h11H,1-10H2.
What are the key properties of [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(thiolan-3-yl)methanone?
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(thiolan-3-yl)methanone has a molecular weight of 321.28 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(thiolan-3-yl)methanone is sourced from PubChem (CID 80666150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).