5-bromo-6-[(4-methylphenyl)sulfanylmethyl]-1,3-benzodioxole

C15H13BrO2S — CID 825356

IUPAC5-bromo-6-[(4-methylphenyl)sulfanylmethyl]-1,3-benzodioxole
SMILESCc1ccc(SCc2cc3c(cc2Br)OCO3)cc1
InChIInChI=1S/C15H13BrO2S/c1-10-2-4-12(5-3-10)19-8-11-6-14-15(7-13(11)16)18-9-17-14/h2-7H,8-9H2,1H3
InChIKeyQQHSQFFATHGODB-UHFFFAOYSA-N
MW337.24 g/mol
LogP4.78
Rot. Bonds3

About 5-bromo-6-[(4-methylphenyl)sulfanylmethyl]-1,3-benzodioxole

5-bromo-6-[(4-methylphenyl)sulfanylmethyl]-1,3-benzodioxole (PubChem CID 825356) has the molecular formula C15H13BrO2S and a molecular weight of 337.24 g/mol. Its IUPAC name is 5-bromo-6-[(4-methylphenyl)sulfanylmethyl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-bromo-6-[(4-methylphenyl)sulfanylmethyl]-1,3-benzodioxole
PubChem CID825356
Molecular FormulaC15H13BrO2S
Molecular Weight337.24 g/mol
Exact Mass335.98
IUPAC Name5-bromo-6-[(4-methylphenyl)sulfanylmethyl]-1,3-benzodioxole
SMILESCc1ccc(SCc2cc3c(cc2Br)OCO3)cc1
InChIInChI=1S/C15H13BrO2S/c1-10-2-4-12(5-3-10)19-8-11-6-14-15(7-13(11)16)18-9-17-14/h2-7H,8-9H2,1H3
InChIKeyQQHSQFFATHGODB-UHFFFAOYSA-N
XLogP4.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.24
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-6-[(2,5-dimethylphenyl)sulfanylmethyl]-1,3-benzodioxole
CID 7434461
4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]aniline
CID 43299353
5-bromo-6-(ethylsulfanylmethyl)-1,3-benzodioxole
CID 10446062
(1S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-methylphenyl)ethanamine
CID 81347851
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-4-methylaniline
CID 102424658
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4,5,6-trimethylpyrimidine
CID 42983878
5-(4-methylphenyl)sulfanyl-1,3-benzodioxole
CID 18712803
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-6-methylaniline
CID 79130806
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,5-dimethylaniline
CID 43393526
6-[(2-bromophenyl)methylsulfanyl]-2,3-dihydro-1,4-benzodioxine
CID 78906295
2-bromo-5-[(4-methylphenyl)sulfanylmethyl]aniline
CID 115558316
2-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-N-(3-methylphenyl)acetamide
CID 8965366

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[(4-methylphenyl)sulfanylmethyl]-1,3-benzodioxole?
The IUPAC name of 5-bromo-6-[(4-methylphenyl)sulfanylmethyl]-1,3-benzodioxole (CID 825356) is 5-bromo-6-[(4-methylphenyl)sulfanylmethyl]-1,3-benzodioxole.
What is the SMILES notation for 5-bromo-6-[(4-methylphenyl)sulfanylmethyl]-1,3-benzodioxole?
The canonical SMILES for 5-bromo-6-[(4-methylphenyl)sulfanylmethyl]-1,3-benzodioxole is Cc1ccc(SCc2cc3c(cc2Br)OCO3)cc1.
What is the InChIKey of 5-bromo-6-[(4-methylphenyl)sulfanylmethyl]-1,3-benzodioxole?
The InChIKey is QQHSQFFATHGODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO2S/c1-10-2-4-12(5-3-10)19-8-11-6-14-15(7-13(11)16)18-9-17-14/h2-7H,8-9H2,1H3.
What are the key properties of 5-bromo-6-[(4-methylphenyl)sulfanylmethyl]-1,3-benzodioxole?
5-bromo-6-[(4-methylphenyl)sulfanylmethyl]-1,3-benzodioxole has a molecular weight of 337.24 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[(4-methylphenyl)sulfanylmethyl]-1,3-benzodioxole is sourced from PubChem (CID 825356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).