2-[(2-bromophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide

C11H14BrNO2S2 — CID 53240180

IUPAC2-[(2-bromophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide
SMILESO=S1(=O)CCSCCN1Cc1ccccc1Br
InChIInChI=1S/C11H14BrNO2S2/c12-11-4-2-1-3-10(11)9-13-5-6-16-7-8-17(13,14)15/h1-4H,5-9H2
InChIKeyDVBZUUAEYBHEOZ-UHFFFAOYSA-N
MW336.28 g/mol
LogP2.33
Rot. Bonds2

About 2-[(2-bromophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide

2-[(2-bromophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide (PubChem CID 53240180) has the molecular formula C11H14BrNO2S2 and a molecular weight of 336.28 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide.

Molecular Properties

Compound Name2-[(2-bromophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide
PubChem CID53240180
Molecular FormulaC11H14BrNO2S2
Molecular Weight336.28 g/mol
Exact Mass334.96
IUPAC Name2-[(2-bromophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide
SMILESO=S1(=O)CCSCCN1Cc1ccccc1Br
InChIInChI=1S/C11H14BrNO2S2/c12-11-4-2-1-3-10(11)9-13-5-6-16-7-8-17(13,14)15/h1-4H,5-9H2
InChIKeyDVBZUUAEYBHEOZ-UHFFFAOYSA-N
XLogP2.33
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-Bromophenyl)-3-methylsulfonyl-1,3-thiazolidine
CID 5199339
2-[(4-Bromophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide
CID 53245344
2-(4-Bromobenzyl)isothiazolidine 1,1-dioxide
CID 47176171
4-(4-Bromobenzyl)thiomorpholine 1,1-dioxide
CID 52325468
2-[(2-Fluorophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide
CID 53240163
2-[(2-Bromo-5-fluorophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide
CID 53240189
2-[(2,4-Difluorophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide
CID 53240242
4-[(4-Bromo-3-fluorophenyl)methyl]-1,4-thiazepane 1,1-dioxide
CID 71863179
N-[(1S)-1-(2-bromophenyl)ethyl]-N,2-dimethyl-2-methylsulfonylpropan-1-amine
CID 97329773
4-(4-Bromo-2-fluoro-benzyl)-thiomorpholine 1,1-dioxide
CID 54971830
4-(4-Bromo-3-fluorobenzyl)thiomorpholine 1,1-dioxide
CID 117857290
N-[(2-bromophenyl)methyl]-1-(4-fluorophenyl)-N-methylmethanesulfonamide
CID 46516248

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide?
The IUPAC name of 2-[(2-bromophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide (CID 53240180) is 2-[(2-bromophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide.
What is the SMILES notation for 2-[(2-bromophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide?
The canonical SMILES for 2-[(2-bromophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide is O=S1(=O)CCSCCN1Cc1ccccc1Br.
What is the InChIKey of 2-[(2-bromophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide?
The InChIKey is DVBZUUAEYBHEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2S2/c12-11-4-2-1-3-10(11)9-13-5-6-16-7-8-17(13,14)15/h1-4H,5-9H2.
What are the key properties of 2-[(2-bromophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide?
2-[(2-bromophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide has a molecular weight of 336.28 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide is sourced from PubChem (CID 53240180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).