4-(2-bromoethyl)-6-methyl-1,4-thiazepane

C8H16BrNS — CID 130820239

IUPAC4-(2-bromoethyl)-6-methyl-1,4-thiazepane
SMILESCC1CSCCN(CCBr)C1
InChIInChI=1S/C8H16BrNS/c1-8-6-10(3-2-9)4-5-11-7-8/h8H,2-7H2,1H3
InChIKeyWEGDCIGOZCCUJN-UHFFFAOYSA-N
MW238.19 g/mol
LogP2.07
Rot. Bonds2

About 4-(2-bromoethyl)-6-methyl-1,4-thiazepane

4-(2-bromoethyl)-6-methyl-1,4-thiazepane (PubChem CID 130820239) has the molecular formula C8H16BrNS and a molecular weight of 238.19 g/mol. Its IUPAC name is 4-(2-bromoethyl)-6-methyl-1,4-thiazepane.

Molecular Properties

Compound Name4-(2-bromoethyl)-6-methyl-1,4-thiazepane
PubChem CID130820239
Molecular FormulaC8H16BrNS
Molecular Weight238.19 g/mol
Exact Mass237.02
IUPAC Name4-(2-bromoethyl)-6-methyl-1,4-thiazepane
SMILESCC1CSCCN(CCBr)C1
InChIInChI=1S/C8H16BrNS/c1-8-6-10(3-2-9)4-5-11-7-8/h8H,2-7H2,1H3
InChIKeyWEGDCIGOZCCUJN-UHFFFAOYSA-N
XLogP2.07
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.19
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(6-methyl-1,4-thiazepan-4-yl)propanethioamide
CID 131113507
2-methyl-3-(6-methyl-1,4-thiazepan-4-yl)propanenitrile
CID 130820228
4-[(5-bromothiophen-2-yl)methyl]-6-methyl-1,4-thiazepane
CID 130820270
6-methyl-4-(piperidin-3-ylmethyl)-1,4-thiazepane;hydrochloride
CID 120853474
4-(2-bromoethyl)-2-methylmorpholine;hydrobromide
CID 75481844
3,5-dimethyl-1,3-thiazinane;ethane
CID 91460032
2-bromo-1-(6-methyl-1,4-thiazepan-4-yl)propan-1-one
CID 130834705
4-(2-bromoethyl)-3-ethylsulfonylthiomorpholine
CID 66375585
4-(bromomethylsulfonyl)-3-methylthiomorpholine
CID 83086793
3-chloro-1-(6-methyl-1,4-thiazepan-4-yl)propan-1-one
CID 131071380
N,6-dimethyl-1,4-thiazepane-4-carboxamide
CID 130670870
1-(2-bromoethyl)-4-propan-2-ylpiperidine
CID 103501528

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoethyl)-6-methyl-1,4-thiazepane?
The IUPAC name of 4-(2-bromoethyl)-6-methyl-1,4-thiazepane (CID 130820239) is 4-(2-bromoethyl)-6-methyl-1,4-thiazepane.
What is the SMILES notation for 4-(2-bromoethyl)-6-methyl-1,4-thiazepane?
The canonical SMILES for 4-(2-bromoethyl)-6-methyl-1,4-thiazepane is CC1CSCCN(CCBr)C1.
What is the InChIKey of 4-(2-bromoethyl)-6-methyl-1,4-thiazepane?
The InChIKey is WEGDCIGOZCCUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16BrNS/c1-8-6-10(3-2-9)4-5-11-7-8/h8H,2-7H2,1H3.
What are the key properties of 4-(2-bromoethyl)-6-methyl-1,4-thiazepane?
4-(2-bromoethyl)-6-methyl-1,4-thiazepane has a molecular weight of 238.19 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethyl)-6-methyl-1,4-thiazepane is sourced from PubChem (CID 130820239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).