4-[(5-bromothiophen-3-yl)methylsulfanyl]benzonitrile

C12H8BrNS2 — CID 78902887

IUPAC4-[(5-bromothiophen-3-yl)methylsulfanyl]benzonitrile
SMILESN#Cc1ccc(SCc2csc(Br)c2)cc1
InChIInChI=1S/C12H8BrNS2/c13-12-5-10(8-16-12)7-15-11-3-1-9(6-14)2-4-11/h1-5,8H,7H2
InChIKeyPHXIGWMTBLKRQZ-UHFFFAOYSA-N
MW310.24 g/mol
LogP4.67
Rot. Bonds3

About 4-[(5-bromothiophen-3-yl)methylsulfanyl]benzonitrile

4-[(5-bromothiophen-3-yl)methylsulfanyl]benzonitrile (PubChem CID 78902887) has the molecular formula C12H8BrNS2 and a molecular weight of 310.24 g/mol. Its IUPAC name is 4-[(5-bromothiophen-3-yl)methylsulfanyl]benzonitrile.

Molecular Properties

Compound Name4-[(5-bromothiophen-3-yl)methylsulfanyl]benzonitrile
PubChem CID78902887
Molecular FormulaC12H8BrNS2
Molecular Weight310.24 g/mol
Exact Mass308.93
IUPAC Name4-[(5-bromothiophen-3-yl)methylsulfanyl]benzonitrile
SMILESN#Cc1ccc(SCc2csc(Br)c2)cc1
InChIInChI=1S/C12H8BrNS2/c13-12-5-10(8-16-12)7-15-11-3-1-9(6-14)2-4-11/h1-5,8H,7H2
InChIKeyPHXIGWMTBLKRQZ-UHFFFAOYSA-N
XLogP4.67
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.24
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-hydroxyphenyl)sulfanylmethyl]benzonitrile
CID 47262874
4-[(4-tert-butylphenyl)sulfanylmethyl]benzonitrile
CID 43235146
3-[(5-bromothiophen-3-yl)methylamino]benzonitrile
CID 43646973
N-[(5-bromothiophen-3-yl)methyl]-4-cyano-N-methylbenzamide
CID 47389178
4-[(3,4-difluorophenyl)sulfanylmethyl]benzonitrile
CID 43236041
2-bromo-4-(methylsulfanylmethyl)thiophene
CID 130987828
N-[(5-bromothiophen-3-yl)methyl]-2-(4-cyanophenoxy)-N-methylacetamide
CID 61394479
4-[(5-bromothiophen-3-yl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79139567
3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]benzonitrile
CID 54942356
5-[[(5-bromothiophen-3-yl)methylamino]methyl]thiophene-3-carbonitrile
CID 115673615
2-[(5-bromothiophen-3-yl)methyl-methylamino]-N-(4-cyanophenyl)acetamide
CID 60977090
4-hydroxysulfanylbenzonitrile
CID 67172799

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromothiophen-3-yl)methylsulfanyl]benzonitrile?
The IUPAC name of 4-[(5-bromothiophen-3-yl)methylsulfanyl]benzonitrile (CID 78902887) is 4-[(5-bromothiophen-3-yl)methylsulfanyl]benzonitrile.
What is the SMILES notation for 4-[(5-bromothiophen-3-yl)methylsulfanyl]benzonitrile?
The canonical SMILES for 4-[(5-bromothiophen-3-yl)methylsulfanyl]benzonitrile is N#Cc1ccc(SCc2csc(Br)c2)cc1.
What is the InChIKey of 4-[(5-bromothiophen-3-yl)methylsulfanyl]benzonitrile?
The InChIKey is PHXIGWMTBLKRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrNS2/c13-12-5-10(8-16-12)7-15-11-3-1-9(6-14)2-4-11/h1-5,8H,7H2.
What are the key properties of 4-[(5-bromothiophen-3-yl)methylsulfanyl]benzonitrile?
4-[(5-bromothiophen-3-yl)methylsulfanyl]benzonitrile has a molecular weight of 310.24 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromothiophen-3-yl)methylsulfanyl]benzonitrile is sourced from PubChem (CID 78902887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).