4-(3-methoxypropylsulfinylmethyl)pyridine-2-carbonitrile

C11H14N2O2S — CID 64689814

IUPAC4-(3-methoxypropylsulfinylmethyl)pyridine-2-carbonitrile
SMILESCOCCCS(=O)Cc1ccnc(C#N)c1
InChIInChI=1S/C11H14N2O2S/c1-15-5-2-6-16(14)9-10-3-4-13-11(7-10)8-12/h3-4,7H,2,5-6,9H2,1H3
InChIKeyYHEVTACDVNPDIF-UHFFFAOYSA-N
MW238.31 g/mol
LogP1.24
Rot. Bonds6

About 4-(3-methoxypropylsulfinylmethyl)pyridine-2-carbonitrile

4-(3-methoxypropylsulfinylmethyl)pyridine-2-carbonitrile (PubChem CID 64689814) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is 4-(3-methoxypropylsulfinylmethyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-(3-methoxypropylsulfinylmethyl)pyridine-2-carbonitrile
PubChem CID64689814
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Name4-(3-methoxypropylsulfinylmethyl)pyridine-2-carbonitrile
SMILESCOCCCS(=O)Cc1ccnc(C#N)c1
InChIInChI=1S/C11H14N2O2S/c1-15-5-2-6-16(14)9-10-3-4-13-11(7-10)8-12/h3-4,7H,2,5-6,9H2,1H3
InChIKeyYHEVTACDVNPDIF-UHFFFAOYSA-N
XLogP1.24
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-4-(3-methoxypropylsulfinylmethyl)benzonitrile
CID 106794395
4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]pyridine-2-carbonitrile
CID 104561614
4-[[bis(2-methoxyethyl)amino]methyl]pyridine-2-carbonitrile
CID 63884216
4-[(2-methoxyphenyl)sulfinylmethyl]pyridine-2-carbonitrile
CID 64692489
4-[(2-amino-5-methoxyphenyl)sulfinylmethyl]pyridine-2-carbonitrile
CID 81207543
4-[(4-bromophenyl)sulfinylmethyl]pyridine-2-carbonitrile
CID 64691308
4-[(4-aminophenyl)sulfinylmethyl]pyridine-2-carbonitrile
CID 63881039
2-chloro-5-(3-methoxypropylsulfinylmethyl)aniline
CID 63856324
4-[(2,4-dimethylphenyl)sulfinylmethyl]pyridine-2-carbonitrile
CID 64692091
4-(propoxymethyl)pyridine-2-carbonitrile
CID 63884045
4-(pentoxymethyl)pyridine-2-carbonitrile
CID 63884240
4-(2-methoxyethylamino)pyridine-2-carbonitrile
CID 62924815

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypropylsulfinylmethyl)pyridine-2-carbonitrile?
The IUPAC name of 4-(3-methoxypropylsulfinylmethyl)pyridine-2-carbonitrile (CID 64689814) is 4-(3-methoxypropylsulfinylmethyl)pyridine-2-carbonitrile.
What is the SMILES notation for 4-(3-methoxypropylsulfinylmethyl)pyridine-2-carbonitrile?
The canonical SMILES for 4-(3-methoxypropylsulfinylmethyl)pyridine-2-carbonitrile is COCCCS(=O)Cc1ccnc(C#N)c1.
What is the InChIKey of 4-(3-methoxypropylsulfinylmethyl)pyridine-2-carbonitrile?
The InChIKey is YHEVTACDVNPDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c1-15-5-2-6-16(14)9-10-3-4-13-11(7-10)8-12/h3-4,7H,2,5-6,9H2,1H3.
What are the key properties of 4-(3-methoxypropylsulfinylmethyl)pyridine-2-carbonitrile?
4-(3-methoxypropylsulfinylmethyl)pyridine-2-carbonitrile has a molecular weight of 238.31 g/mol, XLogP of 1.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypropylsulfinylmethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 64689814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).