4-[(4-bromo-2-fluorophenyl)methyl]-1,4-thiazinane 1,1-dioxide

C11H13BrFNO2S — CID 54971830

IUPAC4-[(4-bromo-2-fluorophenyl)methyl]-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(Cc2ccc(Br)cc2F)CC1
InChIInChI=1S/C11H13BrFNO2S/c12-10-2-1-9(11(13)7-10)8-14-3-5-17(15,16)6-4-14/h1-2,7H,3-6,8H2
InChIKeyNKWZNVBXWZCTDM-UHFFFAOYSA-N
MW322.20 g/mol
LogP1.82
Rot. Bonds2

About 4-[(4-bromo-2-fluorophenyl)methyl]-1,4-thiazinane 1,1-dioxide

4-[(4-bromo-2-fluorophenyl)methyl]-1,4-thiazinane 1,1-dioxide (PubChem CID 54971830) has the molecular formula C11H13BrFNO2S and a molecular weight of 322.20 g/mol. Its IUPAC name is 4-[(4-bromo-2-fluorophenyl)methyl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[(4-bromo-2-fluorophenyl)methyl]-1,4-thiazinane 1,1-dioxide
PubChem CID54971830
Molecular FormulaC11H13BrFNO2S
Molecular Weight322.20 g/mol
Exact Mass320.98
IUPAC Name4-[(4-bromo-2-fluorophenyl)methyl]-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(Cc2ccc(Br)cc2F)CC1
InChIInChI=1S/C11H13BrFNO2S/c12-10-2-1-9(11(13)7-10)8-14-3-5-17(15,16)6-4-14/h1-2,7H,3-6,8H2
InChIKeyNKWZNVBXWZCTDM-UHFFFAOYSA-N
XLogP1.82
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-Bromophenyl)-3-methylsulfonyl-1,3-thiazolidine
CID 5199339
4-Benzylthiomorpholine 1,1-Dioxide
CID 318454
4-(4-Bromobenzyl)thiomorpholine
CID 785841
1-Benzylsulfonyl-4-[(4-bromophenyl)methyl]piperazine
CID 1340978
1-benzyl-4-[(E)-2-(4-bromophenyl)ethenyl]sulfonylpiperazine
CID 71699306
4-(4-Fluorobenzyl)-1lambda~6~,4-thiazinane-1,1-dione
CID 2767991
2-[(4-Bromophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide
CID 53245344
4-(3-Bromo-4-fluorobenzyl)thiomorpholine
CID 792595
2-(4-Bromobenzyl)isothiazolidine 1,1-dioxide
CID 47176171
4-(4-Bromobenzyl)thiomorpholine 1,1-dioxide
CID 52325468
4-[(2,4-Difluorophenyl)methyl]-1,4-thiazinane 1,1-dioxide
CID 2806246
1-[(2-Bromo-4-fluorophenyl)methyl]-4-methylsulfonylpiperazine
CID 30270179

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-fluorophenyl)methyl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[(4-bromo-2-fluorophenyl)methyl]-1,4-thiazinane 1,1-dioxide (CID 54971830) is 4-[(4-bromo-2-fluorophenyl)methyl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[(4-bromo-2-fluorophenyl)methyl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[(4-bromo-2-fluorophenyl)methyl]-1,4-thiazinane 1,1-dioxide is O=S1(=O)CCN(Cc2ccc(Br)cc2F)CC1.
What is the InChIKey of 4-[(4-bromo-2-fluorophenyl)methyl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is NKWZNVBXWZCTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO2S/c12-10-2-1-9(11(13)7-10)8-14-3-5-17(15,16)6-4-14/h1-2,7H,3-6,8H2.
What are the key properties of 4-[(4-bromo-2-fluorophenyl)methyl]-1,4-thiazinane 1,1-dioxide?
4-[(4-bromo-2-fluorophenyl)methyl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 322.20 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2-fluorophenyl)methyl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 54971830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).