1-[hydroxy-(5-methylthiophen-2-yl)methyl]-2,3-dihydroindene-1-carbonitrile

C16H15NOS — CID 79137338

IUPAC1-[hydroxy-(5-methylthiophen-2-yl)methyl]-2,3-dihydroindene-1-carbonitrile
SMILESCc1ccc(C(O)C2(C#N)CCc3ccccc32)s1
InChIInChI=1S/C16H15NOS/c1-11-6-7-14(19-11)15(18)16(10-17)9-8-12-4-2-3-5-13(12)16/h2-7,15,18H,8-9H2,1H3
InChIKeyHPIWJNNERFAVER-UHFFFAOYSA-N
MW269.37 g/mol
LogP3.50
Rot. Bonds2

About 1-[hydroxy-(5-methylthiophen-2-yl)methyl]-2,3-dihydroindene-1-carbonitrile

1-[hydroxy-(5-methylthiophen-2-yl)methyl]-2,3-dihydroindene-1-carbonitrile (PubChem CID 79137338) has the molecular formula C16H15NOS and a molecular weight of 269.37 g/mol. Its IUPAC name is 1-[hydroxy-(5-methylthiophen-2-yl)methyl]-2,3-dihydroindene-1-carbonitrile.

Molecular Properties

Compound Name1-[hydroxy-(5-methylthiophen-2-yl)methyl]-2,3-dihydroindene-1-carbonitrile
PubChem CID79137338
Molecular FormulaC16H15NOS
Molecular Weight269.37 g/mol
Exact Mass269.09
IUPAC Name1-[hydroxy-(5-methylthiophen-2-yl)methyl]-2,3-dihydroindene-1-carbonitrile
SMILESCc1ccc(C(O)C2(C#N)CCc3ccccc32)s1
InChIInChI=1S/C16H15NOS/c1-11-6-7-14(19-11)15(18)16(10-17)9-8-12-4-2-3-5-13(12)16/h2-7,15,18H,8-9H2,1H3
InChIKeyHPIWJNNERFAVER-UHFFFAOYSA-N
XLogP3.50
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[hydroxy-(5-methylthiophen-2-yl)methyl]-2,3-dihydroindene-1-carbonitrile?
The IUPAC name of 1-[hydroxy-(5-methylthiophen-2-yl)methyl]-2,3-dihydroindene-1-carbonitrile (CID 79137338) is 1-[hydroxy-(5-methylthiophen-2-yl)methyl]-2,3-dihydroindene-1-carbonitrile.
What is the SMILES notation for 1-[hydroxy-(5-methylthiophen-2-yl)methyl]-2,3-dihydroindene-1-carbonitrile?
The canonical SMILES for 1-[hydroxy-(5-methylthiophen-2-yl)methyl]-2,3-dihydroindene-1-carbonitrile is Cc1ccc(C(O)C2(C#N)CCc3ccccc32)s1.
What is the InChIKey of 1-[hydroxy-(5-methylthiophen-2-yl)methyl]-2,3-dihydroindene-1-carbonitrile?
The InChIKey is HPIWJNNERFAVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NOS/c1-11-6-7-14(19-11)15(18)16(10-17)9-8-12-4-2-3-5-13(12)16/h2-7,15,18H,8-9H2,1H3.
What are the key properties of 1-[hydroxy-(5-methylthiophen-2-yl)methyl]-2,3-dihydroindene-1-carbonitrile?
1-[hydroxy-(5-methylthiophen-2-yl)methyl]-2,3-dihydroindene-1-carbonitrile has a molecular weight of 269.37 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[hydroxy-(5-methylthiophen-2-yl)methyl]-2,3-dihydroindene-1-carbonitrile is sourced from PubChem (CID 79137338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).