2-(4-bromophenyl)-5-hexyl-2,3-dihydrothiophene 1,1-dioxide

C16H21BrO2S — CID 134881610

IUPAC2-(4-bromophenyl)-5-hexyl-2,3-dihydrothiophene 1,1-dioxide
SMILESCCCCCCC1=CCC(c2ccc(Br)cc2)S1(=O)=O
InChIInChI=1S/C16H21BrO2S/c1-2-3-4-5-6-15-11-12-16(20(15,18)19)13-7-9-14(17)10-8-13/h7-11,16H,2-6,12H2,1H3
InChIKeyWLWZNEYZXIFBST-UHFFFAOYSA-N
MW357.31 g/mol
LogP5.16
Rot. Bonds6

About 2-(4-bromophenyl)-5-hexyl-2,3-dihydrothiophene 1,1-dioxide

2-(4-bromophenyl)-5-hexyl-2,3-dihydrothiophene 1,1-dioxide (PubChem CID 134881610) has the molecular formula C16H21BrO2S and a molecular weight of 357.31 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5-hexyl-2,3-dihydrothiophene 1,1-dioxide.

Molecular Properties

Compound Name2-(4-bromophenyl)-5-hexyl-2,3-dihydrothiophene 1,1-dioxide
PubChem CID134881610
Molecular FormulaC16H21BrO2S
Molecular Weight357.31 g/mol
Exact Mass356.04
IUPAC Name2-(4-bromophenyl)-5-hexyl-2,3-dihydrothiophene 1,1-dioxide
SMILESCCCCCCC1=CCC(c2ccc(Br)cc2)S1(=O)=O
InChIInChI=1S/C16H21BrO2S/c1-2-3-4-5-6-15-11-12-16(20(15,18)19)13-7-9-14(17)10-8-13/h7-11,16H,2-6,12H2,1H3
InChIKeyWLWZNEYZXIFBST-UHFFFAOYSA-N
XLogP5.16
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.31
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-Bromophenyl)methanesulfonyl chloride
CID 598764
2-(4-Bromophenyl)-5-tert-butyl-1,3-dithiane 1,1,3,3-tetraoxide
CID 44278650
2-[(4-bromophenyl)methylsulfonyl]-N,N-dimethylethanamine
CID 72793907
2-(3-bromophenyl)-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide
CID 9798525
2-(4-bromophenyl)-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide
CID 9884806
2-(2-bromophenyl)-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide
CID 91414022
1-Bromo-4-((methylsulfonyl)methyl)benzene
CID 2761415
3-[(4-Bromophenyl)methylsulfonyl]propyl-trimethylazanium iodide
CID 76313980
3-[(4-bromophenyl)methylsulfonyl]-N,N-dimethylpropan-1-amine
CID 76335735
2-[(4-Bromophenyl)methylsulfonyl]ethyl-trimethylazanium;methanesulfonate
CID 73053476
5-(4-Bromophenyl)-2,3-dihydro-1,4-dithiine 1,1,4,4-tetraoxide
CID 12043584
(4-Bromophenyl)methanesulfonamide
CID 12024987

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-5-hexyl-2,3-dihydrothiophene 1,1-dioxide?
The IUPAC name of 2-(4-bromophenyl)-5-hexyl-2,3-dihydrothiophene 1,1-dioxide (CID 134881610) is 2-(4-bromophenyl)-5-hexyl-2,3-dihydrothiophene 1,1-dioxide.
What is the SMILES notation for 2-(4-bromophenyl)-5-hexyl-2,3-dihydrothiophene 1,1-dioxide?
The canonical SMILES for 2-(4-bromophenyl)-5-hexyl-2,3-dihydrothiophene 1,1-dioxide is CCCCCCC1=CCC(c2ccc(Br)cc2)S1(=O)=O.
What is the InChIKey of 2-(4-bromophenyl)-5-hexyl-2,3-dihydrothiophene 1,1-dioxide?
The InChIKey is WLWZNEYZXIFBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO2S/c1-2-3-4-5-6-15-11-12-16(20(15,18)19)13-7-9-14(17)10-8-13/h7-11,16H,2-6,12H2,1H3.
What are the key properties of 2-(4-bromophenyl)-5-hexyl-2,3-dihydrothiophene 1,1-dioxide?
2-(4-bromophenyl)-5-hexyl-2,3-dihydrothiophene 1,1-dioxide has a molecular weight of 357.31 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-5-hexyl-2,3-dihydrothiophene 1,1-dioxide is sourced from PubChem (CID 134881610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).