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

C11H13BrFNO2S2 — CID 53240189

IUPAC2-[(2-bromo-5-fluorophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide
SMILESO=S1(=O)CCSCCN1Cc1cc(F)ccc1Br
InChIInChI=1S/C11H13BrFNO2S2/c12-11-2-1-10(13)7-9(11)8-14-3-4-17-5-6-18(14,15)16/h1-2,7H,3-6,8H2
InChIKeyBFWQMNVMGRHYKJ-UHFFFAOYSA-N
MW354.27 g/mol
LogP2.47
Rot. Bonds2

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

2-[(2-bromo-5-fluorophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide (PubChem CID 53240189) has the molecular formula C11H13BrFNO2S2 and a molecular weight of 354.27 g/mol. Its IUPAC name is 2-[(2-bromo-5-fluorophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide.

Molecular Properties

Compound Name2-[(2-bromo-5-fluorophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide
PubChem CID53240189
Molecular FormulaC11H13BrFNO2S2
Molecular Weight354.27 g/mol
Exact Mass352.96
IUPAC Name2-[(2-bromo-5-fluorophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide
SMILESO=S1(=O)CCSCCN1Cc1cc(F)ccc1Br
InChIInChI=1S/C11H13BrFNO2S2/c12-11-2-1-10(13)7-9(11)8-14-3-4-17-5-6-18(14,15)16/h1-2,7H,3-6,8H2
InChIKeyBFWQMNVMGRHYKJ-UHFFFAOYSA-N
XLogP2.47
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-Bromophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide
CID 53245344
4-(4-Bromobenzyl)thiomorpholine 1,1-dioxide
CID 52325468
2-[(2-Fluorophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide
CID 53240163
2-[(2,4-Difluorophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide
CID 53240242
N-[(2-bromo-5-fluorophenyl)methyl]-3-methylsulfinylpropan-1-amine
CID 84592361
2-[(2-Bromophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide
CID 53240180
4-[(4-Bromo-3-fluorophenyl)methyl]-1,4-thiazepane 1,1-dioxide
CID 71863179
N-[(4-bromo-3-fluorophenyl)methyl]-N-methylpropane-1-sulfonamide
CID 71979168
2-[(5-Bromo-2-fluorophenyl)methyl-ethylamino]ethanesulfonamide
CID 72003278
N-[(4-bromo-3-fluorophenyl)methyl]-N-ethylmethanesulfonamide
CID 72106149
N-[(1S)-1-(2-bromophenyl)ethyl]-N,2-dimethyl-2-methylsulfonylpropan-1-amine
CID 97329773
2-[(4-Bromo-2-fluorophenyl)methyl]-1,2-thiazolidine 1,1-dioxide
CID 47293791

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-fluorophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide?
The IUPAC name of 2-[(2-bromo-5-fluorophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide (CID 53240189) is 2-[(2-bromo-5-fluorophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide.
What is the SMILES notation for 2-[(2-bromo-5-fluorophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide?
The canonical SMILES for 2-[(2-bromo-5-fluorophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide is O=S1(=O)CCSCCN1Cc1cc(F)ccc1Br.
What is the InChIKey of 2-[(2-bromo-5-fluorophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide?
The InChIKey is BFWQMNVMGRHYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO2S2/c12-11-2-1-10(13)7-9(11)8-14-3-4-17-5-6-18(14,15)16/h1-2,7H,3-6,8H2.
What are the key properties of 2-[(2-bromo-5-fluorophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide?
2-[(2-bromo-5-fluorophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide has a molecular weight of 354.27 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-fluorophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide is sourced from PubChem (CID 53240189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).