4-[4-(3-methylphenyl)sulfanyloxan-2-yl]pyridine

C17H19NOS — CID 131962656

IUPAC4-[4-(3-methylphenyl)sulfanyloxan-2-yl]pyridine
SMILESCc1cccc(SC2CCOC(c3ccncc3)C2)c1
InChIInChI=1S/C17H19NOS/c1-13-3-2-4-15(11-13)20-16-7-10-19-17(12-16)14-5-8-18-9-6-14/h2-6,8-9,11,16-17H,7,10,12H2,1H3
InChIKeyIYWHFZUVTAGPQF-UHFFFAOYSA-N
MW285.41 g/mol
LogP4.40
Rot. Bonds3

About 4-[4-(3-methylphenyl)sulfanyloxan-2-yl]pyridine

4-[4-(3-methylphenyl)sulfanyloxan-2-yl]pyridine (PubChem CID 131962656) has the molecular formula C17H19NOS and a molecular weight of 285.41 g/mol. Its IUPAC name is 4-[4-(3-methylphenyl)sulfanyloxan-2-yl]pyridine.

Molecular Properties

Compound Name4-[4-(3-methylphenyl)sulfanyloxan-2-yl]pyridine
PubChem CID131962656
Molecular FormulaC17H19NOS
Molecular Weight285.41 g/mol
Exact Mass285.12
IUPAC Name4-[4-(3-methylphenyl)sulfanyloxan-2-yl]pyridine
SMILESCc1cccc(SC2CCOC(c3ccncc3)C2)c1
InChIInChI=1S/C17H19NOS/c1-13-3-2-4-15(11-13)20-16-7-10-19-17(12-16)14-5-8-18-9-6-14/h2-6,8-9,11,16-17H,7,10,12H2,1H3
InChIKeyIYWHFZUVTAGPQF-UHFFFAOYSA-N
XLogP4.40
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-methylphenyl)sulfanyloxan-2-yl]pyridine?
The IUPAC name of 4-[4-(3-methylphenyl)sulfanyloxan-2-yl]pyridine (CID 131962656) is 4-[4-(3-methylphenyl)sulfanyloxan-2-yl]pyridine.
What is the SMILES notation for 4-[4-(3-methylphenyl)sulfanyloxan-2-yl]pyridine?
The canonical SMILES for 4-[4-(3-methylphenyl)sulfanyloxan-2-yl]pyridine is Cc1cccc(SC2CCOC(c3ccncc3)C2)c1.
What is the InChIKey of 4-[4-(3-methylphenyl)sulfanyloxan-2-yl]pyridine?
The InChIKey is IYWHFZUVTAGPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NOS/c1-13-3-2-4-15(11-13)20-16-7-10-19-17(12-16)14-5-8-18-9-6-14/h2-6,8-9,11,16-17H,7,10,12H2,1H3.
What are the key properties of 4-[4-(3-methylphenyl)sulfanyloxan-2-yl]pyridine?
4-[4-(3-methylphenyl)sulfanyloxan-2-yl]pyridine has a molecular weight of 285.41 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-methylphenyl)sulfanyloxan-2-yl]pyridine is sourced from PubChem (CID 131962656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).