5-bromo-6-[(2,5-dimethylphenyl)sulfanylmethyl]-1,3-benzodioxole

C16H15BrO2S — CID 7434461

IUPAC5-bromo-6-[(2,5-dimethylphenyl)sulfanylmethyl]-1,3-benzodioxole
SMILESCc1ccc(C)c(SCc2cc3c(cc2Br)OCO3)c1
InChIInChI=1S/C16H15BrO2S/c1-10-3-4-11(2)16(5-10)20-8-12-6-14-15(7-13(12)17)19-9-18-14/h3-7H,8-9H2,1-2H3
InChIKeySNMQAIAJNVNLNI-UHFFFAOYSA-N
MW351.27 g/mol
LogP5.09
Rot. Bonds3

About 5-bromo-6-[(2,5-dimethylphenyl)sulfanylmethyl]-1,3-benzodioxole

5-bromo-6-[(2,5-dimethylphenyl)sulfanylmethyl]-1,3-benzodioxole (PubChem CID 7434461) has the molecular formula C16H15BrO2S and a molecular weight of 351.27 g/mol. Its IUPAC name is 5-bromo-6-[(2,5-dimethylphenyl)sulfanylmethyl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-bromo-6-[(2,5-dimethylphenyl)sulfanylmethyl]-1,3-benzodioxole
PubChem CID7434461
Molecular FormulaC16H15BrO2S
Molecular Weight351.27 g/mol
Exact Mass350.00
IUPAC Name5-bromo-6-[(2,5-dimethylphenyl)sulfanylmethyl]-1,3-benzodioxole
SMILESCc1ccc(C)c(SCc2cc3c(cc2Br)OCO3)c1
InChIInChI=1S/C16H15BrO2S/c1-10-3-4-11(2)16(5-10)20-8-12-6-14-15(7-13(12)17)19-9-18-14/h3-7H,8-9H2,1-2H3
InChIKeySNMQAIAJNVNLNI-UHFFFAOYSA-N
XLogP5.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.27
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-6-[(4-methylphenyl)sulfanylmethyl]-1,3-benzodioxole
CID 825356
7-[(2,5-dimethylphenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43260346
2-[(2-bromophenyl)methylsulfanyl]-1,4-dimethylbenzene
CID 60626405
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-6-methylaniline
CID 79130806
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
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4-fluoroaniline
CID 79128335
4-bromo-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]aniline
CID 79524687
(1R)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(3-methylphenyl)ethanamine
CID 81369208
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methylphenyl)methanamine
CID 60658073
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4,5,6-trimethylpyrimidine
CID 42983878
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-[(2,5-dimethylphenyl)sulfanylmethyl]-1,3-benzodioxole?
The IUPAC name of 5-bromo-6-[(2,5-dimethylphenyl)sulfanylmethyl]-1,3-benzodioxole (CID 7434461) is 5-bromo-6-[(2,5-dimethylphenyl)sulfanylmethyl]-1,3-benzodioxole.
What is the SMILES notation for 5-bromo-6-[(2,5-dimethylphenyl)sulfanylmethyl]-1,3-benzodioxole?
The canonical SMILES for 5-bromo-6-[(2,5-dimethylphenyl)sulfanylmethyl]-1,3-benzodioxole is Cc1ccc(C)c(SCc2cc3c(cc2Br)OCO3)c1.
What is the InChIKey of 5-bromo-6-[(2,5-dimethylphenyl)sulfanylmethyl]-1,3-benzodioxole?
The InChIKey is SNMQAIAJNVNLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO2S/c1-10-3-4-11(2)16(5-10)20-8-12-6-14-15(7-13(12)17)19-9-18-14/h3-7H,8-9H2,1-2H3.
What are the key properties of 5-bromo-6-[(2,5-dimethylphenyl)sulfanylmethyl]-1,3-benzodioxole?
5-bromo-6-[(2,5-dimethylphenyl)sulfanylmethyl]-1,3-benzodioxole has a molecular weight of 351.27 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[(2,5-dimethylphenyl)sulfanylmethyl]-1,3-benzodioxole is sourced from PubChem (CID 7434461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).