3-amino-2-(3-hydroxypropylsulfanyl)benzonitrile

C10H12N2OS — CID 141027577

IUPAC3-amino-2-(3-hydroxypropylsulfanyl)benzonitrile
SMILESN#Cc1cccc(N)c1SCCCO
InChIInChI=1S/C10H12N2OS/c11-7-8-3-1-4-9(12)10(8)14-6-2-5-13/h1,3-4,13H,2,5-6,12H2
InChIKeyXCUCIXCTWBBSIZ-UHFFFAOYSA-N
MW208.29 g/mol
LogP1.61
Rot. Bonds4

About 3-amino-2-(3-hydroxypropylsulfanyl)benzonitrile

3-amino-2-(3-hydroxypropylsulfanyl)benzonitrile (PubChem CID 141027577) has the molecular formula C10H12N2OS and a molecular weight of 208.29 g/mol. Its IUPAC name is 3-amino-2-(3-hydroxypropylsulfanyl)benzonitrile.

Molecular Properties

Compound Name3-amino-2-(3-hydroxypropylsulfanyl)benzonitrile
PubChem CID141027577
Molecular FormulaC10H12N2OS
Molecular Weight208.29 g/mol
Exact Mass208.07
IUPAC Name3-amino-2-(3-hydroxypropylsulfanyl)benzonitrile
SMILESN#Cc1cccc(N)c1SCCCO
InChIInChI=1S/C10H12N2OS/c11-7-8-3-1-4-9(12)10(8)14-6-2-5-13/h1,3-4,13H,2,5-6,12H2
InChIKeyXCUCIXCTWBBSIZ-UHFFFAOYSA-N
XLogP1.61
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.29
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(3-hydroxypropylsulfanyl)benzonitrile?
The IUPAC name of 3-amino-2-(3-hydroxypropylsulfanyl)benzonitrile (CID 141027577) is 3-amino-2-(3-hydroxypropylsulfanyl)benzonitrile.
What is the SMILES notation for 3-amino-2-(3-hydroxypropylsulfanyl)benzonitrile?
The canonical SMILES for 3-amino-2-(3-hydroxypropylsulfanyl)benzonitrile is N#Cc1cccc(N)c1SCCCO.
What is the InChIKey of 3-amino-2-(3-hydroxypropylsulfanyl)benzonitrile?
The InChIKey is XCUCIXCTWBBSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2OS/c11-7-8-3-1-4-9(12)10(8)14-6-2-5-13/h1,3-4,13H,2,5-6,12H2.
What are the key properties of 3-amino-2-(3-hydroxypropylsulfanyl)benzonitrile?
3-amino-2-(3-hydroxypropylsulfanyl)benzonitrile has a molecular weight of 208.29 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(3-hydroxypropylsulfanyl)benzonitrile is sourced from PubChem (CID 141027577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).