2-[3-(4-methylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile

C15H15N3OS — CID 62269087

IUPAC2-[3-(4-methylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile
SMILESCc1ccnc(SCCCOc2ccccc2C#N)n1
InChIInChI=1S/C15H15N3OS/c1-12-7-8-17-15(18-12)20-10-4-9-19-14-6-3-2-5-13(14)11-16/h2-3,5-8H,4,9-10H2,1H3
InChIKeyIAMDKVPNRIFWTP-UHFFFAOYSA-N
MW285.37 g/mol
LogP3.22
Rot. Bonds6

About 2-[3-(4-methylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile

2-[3-(4-methylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile (PubChem CID 62269087) has the molecular formula C15H15N3OS and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-[3-(4-methylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile.

Molecular Properties

Compound Name2-[3-(4-methylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile
PubChem CID62269087
Molecular FormulaC15H15N3OS
Molecular Weight285.37 g/mol
Exact Mass285.09
IUPAC Name2-[3-(4-methylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile
SMILESCc1ccnc(SCCCOc2ccccc2C#N)n1
InChIInChI=1S/C15H15N3OS/c1-12-7-8-17-15(18-12)20-10-4-9-19-14-6-3-2-5-13(14)11-16/h2-3,5-8H,4,9-10H2,1H3
InChIKeyIAMDKVPNRIFWTP-UHFFFAOYSA-N
XLogP3.22
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile
CID 62305822
2-[3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propoxy]benzonitrile
CID 106922528
2-(3-pyrimidin-4-ylsulfanylpropoxy)benzonitrile
CID 63696759
2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzonitrile
CID 60722997
4-methyl-2-[5-(4-methylpyrimidin-2-yl)sulfanylpentylsulfanyl]pyrimidine
CID 166190130
2-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethoxy]benzonitrile
CID 43290043
2-[3-(3-methoxypropylsulfanyl)propoxy]benzonitrile
CID 63856464
2,2-dimethyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanenitrile
CID 65257502
2-[3-(2-bromophenyl)sulfanylpropoxy]benzonitrile
CID 43290130
2-(6-chlorohexylsulfanyl)-4-methylpyrimidine
CID 62268363
2-[3-(3,4-difluorophenyl)sulfanylpropoxy]benzonitrile
CID 43290124
2-[3-(2,4-difluorophenyl)sulfanylpropoxy]benzonitrile
CID 43290144

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile?
The IUPAC name of 2-[3-(4-methylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile (CID 62269087) is 2-[3-(4-methylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile.
What is the SMILES notation for 2-[3-(4-methylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile?
The canonical SMILES for 2-[3-(4-methylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile is Cc1ccnc(SCCCOc2ccccc2C#N)n1.
What is the InChIKey of 2-[3-(4-methylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile?
The InChIKey is IAMDKVPNRIFWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3OS/c1-12-7-8-17-15(18-12)20-10-4-9-19-14-6-3-2-5-13(14)11-16/h2-3,5-8H,4,9-10H2,1H3.
What are the key properties of 2-[3-(4-methylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile?
2-[3-(4-methylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile has a molecular weight of 285.37 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile is sourced from PubChem (CID 62269087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).