4-[amino(hydroxysulfanyl)methyl]benzonitrile

C8H8N2OS — CID 130285633

IUPAC4-[amino(hydroxysulfanyl)methyl]benzonitrile
SMILESN#Cc1ccc(C(N)SO)cc1
InChIInChI=1S/C8H8N2OS/c9-5-6-1-3-7(4-2-6)8(10)12-11/h1-4,8,11H,10H2
InChIKeyNZWVXBAUYQLNNM-UHFFFAOYSA-N
MW180.23 g/mol
LogP1.72
Rot. Bonds2

About 4-[amino(hydroxysulfanyl)methyl]benzonitrile

4-[amino(hydroxysulfanyl)methyl]benzonitrile (PubChem CID 130285633) has the molecular formula C8H8N2OS and a molecular weight of 180.23 g/mol. Its IUPAC name is 4-[amino(hydroxysulfanyl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[amino(hydroxysulfanyl)methyl]benzonitrile
PubChem CID130285633
Molecular FormulaC8H8N2OS
Molecular Weight180.23 g/mol
Exact Mass180.04
IUPAC Name4-[amino(hydroxysulfanyl)methyl]benzonitrile
SMILESN#Cc1ccc(C(N)SO)cc1
InChIInChI=1S/C8H8N2OS/c9-5-6-1-3-7(4-2-6)8(10)12-11/h1-4,8,11H,10H2
InChIKeyNZWVXBAUYQLNNM-UHFFFAOYSA-N
XLogP1.72
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(1-aminoethyl)benzonitrile
CID 11544790
4-[(1R,2S)-2-(4-cyanophenyl)-1,2-dihydroxyethyl]benzonitrile
CID 10912374
4-(1-amino-2,2-difluoroethyl)benzonitrile
CID 130062082
azane;benzene-1,4-dicarbonitrile
CID 174336566
4-hydroxysulfanylbenzonitrile
CID 67172799
4-[(4-cyanophenyl)-hydroxymethyl]benzonitrile;ethane
CID 143811392
4-[(1S)-1-amino-3-hydroxypropyl]benzonitrile;hydrochloride
CID 171217708
4-[(S)-amino-(4-chlorophenyl)methyl]benzonitrile
CID 124679834
methyl (2R)-2-amino-2-(4-cyanophenyl)acetate
CID 58916884
4-[(1S)-1-aminoprop-2-enyl]benzonitrile;hydrochloride
CID 171217684
4-[amino(cyclopropyl)methyl]benzonitrile
CID 55282712
4-[(1R)-1-aminoprop-2-enyl]benzonitrile;hydrochloride
CID 171198176

Frequently Asked Questions

What is the IUPAC name of 4-[amino(hydroxysulfanyl)methyl]benzonitrile?
The IUPAC name of 4-[amino(hydroxysulfanyl)methyl]benzonitrile (CID 130285633) is 4-[amino(hydroxysulfanyl)methyl]benzonitrile.
What is the SMILES notation for 4-[amino(hydroxysulfanyl)methyl]benzonitrile?
The canonical SMILES for 4-[amino(hydroxysulfanyl)methyl]benzonitrile is N#Cc1ccc(C(N)SO)cc1.
What is the InChIKey of 4-[amino(hydroxysulfanyl)methyl]benzonitrile?
The InChIKey is NZWVXBAUYQLNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2OS/c9-5-6-1-3-7(4-2-6)8(10)12-11/h1-4,8,11H,10H2.
What are the key properties of 4-[amino(hydroxysulfanyl)methyl]benzonitrile?
4-[amino(hydroxysulfanyl)methyl]benzonitrile has a molecular weight of 180.23 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino(hydroxysulfanyl)methyl]benzonitrile is sourced from PubChem (CID 130285633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).