4-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanylmethyl]benzonitrile

C16H12BrNO2S — CID 8965282

IUPAC4-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSCc2cc3c(cc2Br)OCO3)cc1
InChIInChI=1S/C16H12BrNO2S/c17-14-6-16-15(19-10-20-16)5-13(14)9-21-8-12-3-1-11(7-18)2-4-12/h1-6H,8-10H2
InChIKeyVDUYLORFOFOBPF-UHFFFAOYSA-N
MW362.25 g/mol
LogP4.48
Rot. Bonds4

About 4-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanylmethyl]benzonitrile

4-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanylmethyl]benzonitrile (PubChem CID 8965282) has the molecular formula C16H12BrNO2S and a molecular weight of 362.25 g/mol. Its IUPAC name is 4-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanylmethyl]benzonitrile
PubChem CID8965282
Molecular FormulaC16H12BrNO2S
Molecular Weight362.25 g/mol
Exact Mass360.98
IUPAC Name4-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSCc2cc3c(cc2Br)OCO3)cc1
InChIInChI=1S/C16H12BrNO2S/c17-14-6-16-15(19-10-20-16)5-13(14)9-21-8-12-3-1-11(7-18)2-4-12/h1-6H,8-10H2
InChIKeyVDUYLORFOFOBPF-UHFFFAOYSA-N
XLogP4.48
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-6-(ethylsulfanylmethyl)-1,3-benzodioxole
CID 10446062
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(4-cyanophenyl)methylsulfanyl]acetamide
CID 51168842
4-[(4-aminophenyl)methylsulfanylmethyl]benzonitrile
CID 82178515
4-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]benzonitrile
CID 134058069
6-bromo-1,3-benzodioxole-5-carbonitrile
CID 2764398
2-[(4-cyanophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylacetamide
CID 55739513
4-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]benzonitrile
CID 28643577
5-bromo-6-[(4-methylphenyl)sulfanylmethyl]-1,3-benzodioxole
CID 825356
4-[[(4-cyanophenyl)methyldisulfanyl]methyl]benzonitrile
CID 11044672
4-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]benzonitrile
CID 134058065
4-[(E)-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enoyl]benzonitrile
CID 18076906
4-[[(2R,3S)-4-[(4-cyanophenyl)methylsulfanyl]-2,3-dihydroxybutyl]sulfanylmethyl]benzonitrile
CID 42558413

Frequently Asked Questions

What is the IUPAC name of 4-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanylmethyl]benzonitrile?
The IUPAC name of 4-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanylmethyl]benzonitrile (CID 8965282) is 4-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanylmethyl]benzonitrile is N#Cc1ccc(CSCc2cc3c(cc2Br)OCO3)cc1.
What is the InChIKey of 4-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanylmethyl]benzonitrile?
The InChIKey is VDUYLORFOFOBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO2S/c17-14-6-16-15(19-10-20-16)5-13(14)9-21-8-12-3-1-11(7-18)2-4-12/h1-6H,8-10H2.
What are the key properties of 4-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanylmethyl]benzonitrile?
4-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanylmethyl]benzonitrile has a molecular weight of 362.25 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanylmethyl]benzonitrile is sourced from PubChem (CID 8965282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).