3-bromo-5-(thiolan-2-ylmethylamino)benzonitrile

C12H13BrN2S — CID 102816929

IUPAC3-bromo-5-(thiolan-2-ylmethylamino)benzonitrile
SMILESN#Cc1cc(Br)cc(NCC2CCCS2)c1
InChIInChI=1S/C12H13BrN2S/c13-10-4-9(7-14)5-11(6-10)15-8-12-2-1-3-16-12/h4-6,12,15H,1-3,8H2
InChIKeyJVHSMPXXUONVFZ-UHFFFAOYSA-N
MW297.22 g/mol
LogP3.63
Rot. Bonds3

About 3-bromo-5-(thiolan-2-ylmethylamino)benzonitrile

3-bromo-5-(thiolan-2-ylmethylamino)benzonitrile (PubChem CID 102816929) has the molecular formula C12H13BrN2S and a molecular weight of 297.22 g/mol. Its IUPAC name is 3-bromo-5-(thiolan-2-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name3-bromo-5-(thiolan-2-ylmethylamino)benzonitrile
PubChem CID102816929
Molecular FormulaC12H13BrN2S
Molecular Weight297.22 g/mol
Exact Mass296.00
IUPAC Name3-bromo-5-(thiolan-2-ylmethylamino)benzonitrile
SMILESN#Cc1cc(Br)cc(NCC2CCCS2)c1
InChIInChI=1S/C12H13BrN2S/c13-10-4-9(7-14)5-11(6-10)15-8-12-2-1-3-16-12/h4-6,12,15H,1-3,8H2
InChIKeyJVHSMPXXUONVFZ-UHFFFAOYSA-N
XLogP3.63
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.22
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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3-bromo-5-(thian-2-ylmethylamino)benzoic acid
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CID 102815486
3-amino-4-(thiolan-2-ylmethylamino)benzonitrile
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3-bromo-5-(2,2-difluoroethylamino)benzonitrile
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3-bromo-5-[(1-methylcyclohexyl)methylamino]benzonitrile
CID 114094933
3-bromo-5-(2-methoxyethylamino)benzonitrile
CID 68773351
3-bromo-5-[(2,6-dimethylpiperidin-1-yl)amino]benzonitrile
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3-bromo-5-[(2-methyl-2-methylsulfanylpropyl)amino]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(thiolan-2-ylmethylamino)benzonitrile?
The IUPAC name of 3-bromo-5-(thiolan-2-ylmethylamino)benzonitrile (CID 102816929) is 3-bromo-5-(thiolan-2-ylmethylamino)benzonitrile.
What is the SMILES notation for 3-bromo-5-(thiolan-2-ylmethylamino)benzonitrile?
The canonical SMILES for 3-bromo-5-(thiolan-2-ylmethylamino)benzonitrile is N#Cc1cc(Br)cc(NCC2CCCS2)c1.
What is the InChIKey of 3-bromo-5-(thiolan-2-ylmethylamino)benzonitrile?
The InChIKey is JVHSMPXXUONVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2S/c13-10-4-9(7-14)5-11(6-10)15-8-12-2-1-3-16-12/h4-6,12,15H,1-3,8H2.
What are the key properties of 3-bromo-5-(thiolan-2-ylmethylamino)benzonitrile?
3-bromo-5-(thiolan-2-ylmethylamino)benzonitrile has a molecular weight of 297.22 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(thiolan-2-ylmethylamino)benzonitrile is sourced from PubChem (CID 102816929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).