3-(aminomethyl)-2-methyl-6-sulfanylbenzonitrile

C9H10N2S — CID 174376171

IUPAC3-(aminomethyl)-2-methyl-6-sulfanylbenzonitrile
SMILESCc1c(CN)ccc(S)c1C#N
InChIInChI=1S/C9H10N2S/c1-6-7(4-10)2-3-9(12)8(6)5-11/h2-3,12H,4,10H2,1H3
InChIKeyNBNAUCIUHOBIMT-UHFFFAOYSA-N
MW178.26 g/mol
LogP1.61
Rot. Bonds1

About 3-(aminomethyl)-2-methyl-6-sulfanylbenzonitrile

3-(aminomethyl)-2-methyl-6-sulfanylbenzonitrile (PubChem CID 174376171) has the molecular formula C9H10N2S and a molecular weight of 178.26 g/mol. Its IUPAC name is 3-(aminomethyl)-2-methyl-6-sulfanylbenzonitrile.

Molecular Properties

Compound Name3-(aminomethyl)-2-methyl-6-sulfanylbenzonitrile
PubChem CID174376171
Molecular FormulaC9H10N2S
Molecular Weight178.26 g/mol
Exact Mass178.06
IUPAC Name3-(aminomethyl)-2-methyl-6-sulfanylbenzonitrile
SMILESCc1c(CN)ccc(S)c1C#N
InChIInChI=1S/C9H10N2S/c1-6-7(4-10)2-3-9(12)8(6)5-11/h2-3,12H,4,10H2,1H3
InChIKeyNBNAUCIUHOBIMT-UHFFFAOYSA-N
XLogP1.61
TPSA49.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-2-methyl-6-sulfanylbenzonitrile?
The IUPAC name of 3-(aminomethyl)-2-methyl-6-sulfanylbenzonitrile (CID 174376171) is 3-(aminomethyl)-2-methyl-6-sulfanylbenzonitrile.
What is the SMILES notation for 3-(aminomethyl)-2-methyl-6-sulfanylbenzonitrile?
The canonical SMILES for 3-(aminomethyl)-2-methyl-6-sulfanylbenzonitrile is Cc1c(CN)ccc(S)c1C#N.
What is the InChIKey of 3-(aminomethyl)-2-methyl-6-sulfanylbenzonitrile?
The InChIKey is NBNAUCIUHOBIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2S/c1-6-7(4-10)2-3-9(12)8(6)5-11/h2-3,12H,4,10H2,1H3.
What are the key properties of 3-(aminomethyl)-2-methyl-6-sulfanylbenzonitrile?
3-(aminomethyl)-2-methyl-6-sulfanylbenzonitrile has a molecular weight of 178.26 g/mol, XLogP of 1.61, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-2-methyl-6-sulfanylbenzonitrile is sourced from PubChem (CID 174376171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).