2-[2-(hydroxymethyl)-4-(4-methylsulfanylphenyl)-5-phenylthiophen-3-yl]acetonitrile

C20H17NOS2 — CID 18347204

IUPAC2-[2-(hydroxymethyl)-4-(4-methylsulfanylphenyl)-5-phenylthiophen-3-yl]acetonitrile
SMILESCSc1ccc(-c2c(-c3ccccc3)sc(CO)c2CC#N)cc1
InChIInChI=1S/C20H17NOS2/c1-23-16-9-7-14(8-10-16)19-17(11-12-21)18(13-22)24-20(19)15-5-3-2-4-6-15/h2-10,22H,11,13H2,1H3
InChIKeyQWOHKNZIMZNPHU-UHFFFAOYSA-N
MW351.50 g/mol
LogP5.36
Rot. Bonds5

About 2-[2-(hydroxymethyl)-4-(4-methylsulfanylphenyl)-5-phenylthiophen-3-yl]acetonitrile

2-[2-(hydroxymethyl)-4-(4-methylsulfanylphenyl)-5-phenylthiophen-3-yl]acetonitrile (PubChem CID 18347204) has the molecular formula C20H17NOS2 and a molecular weight of 351.50 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)-4-(4-methylsulfanylphenyl)-5-phenylthiophen-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-(hydroxymethyl)-4-(4-methylsulfanylphenyl)-5-phenylthiophen-3-yl]acetonitrile
PubChem CID18347204
Molecular FormulaC20H17NOS2
Molecular Weight351.50 g/mol
Exact Mass351.08
IUPAC Name2-[2-(hydroxymethyl)-4-(4-methylsulfanylphenyl)-5-phenylthiophen-3-yl]acetonitrile
SMILESCSc1ccc(-c2c(-c3ccccc3)sc(CO)c2CC#N)cc1
InChIInChI=1S/C20H17NOS2/c1-23-16-9-7-14(8-10-16)19-17(11-12-21)18(13-22)24-20(19)15-5-3-2-4-6-15/h2-10,22H,11,13H2,1H3
InChIKeyQWOHKNZIMZNPHU-UHFFFAOYSA-N
XLogP5.36
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.50
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydroxymethyl)-4-(4-methylsulfanylphenyl)-5-phenylthiophen-3-yl]acetonitrile?
The IUPAC name of 2-[2-(hydroxymethyl)-4-(4-methylsulfanylphenyl)-5-phenylthiophen-3-yl]acetonitrile (CID 18347204) is 2-[2-(hydroxymethyl)-4-(4-methylsulfanylphenyl)-5-phenylthiophen-3-yl]acetonitrile.
What is the SMILES notation for 2-[2-(hydroxymethyl)-4-(4-methylsulfanylphenyl)-5-phenylthiophen-3-yl]acetonitrile?
The canonical SMILES for 2-[2-(hydroxymethyl)-4-(4-methylsulfanylphenyl)-5-phenylthiophen-3-yl]acetonitrile is CSc1ccc(-c2c(-c3ccccc3)sc(CO)c2CC#N)cc1.
What is the InChIKey of 2-[2-(hydroxymethyl)-4-(4-methylsulfanylphenyl)-5-phenylthiophen-3-yl]acetonitrile?
The InChIKey is QWOHKNZIMZNPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NOS2/c1-23-16-9-7-14(8-10-16)19-17(11-12-21)18(13-22)24-20(19)15-5-3-2-4-6-15/h2-10,22H,11,13H2,1H3.
What are the key properties of 2-[2-(hydroxymethyl)-4-(4-methylsulfanylphenyl)-5-phenylthiophen-3-yl]acetonitrile?
2-[2-(hydroxymethyl)-4-(4-methylsulfanylphenyl)-5-phenylthiophen-3-yl]acetonitrile has a molecular weight of 351.50 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydroxymethyl)-4-(4-methylsulfanylphenyl)-5-phenylthiophen-3-yl]acetonitrile is sourced from PubChem (CID 18347204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).