2-(3-hydroxypropyl)-2,3-dihydrothiophene-4-carbonitrile

C8H11NOS — CID 86082375

IUPAC2-(3-hydroxypropyl)-2,3-dihydrothiophene-4-carbonitrile
SMILESN#CC1=CSC(CCCO)C1
InChIInChI=1S/C8H11NOS/c9-5-7-4-8(11-6-7)2-1-3-10/h6,8,10H,1-4H2
InChIKeyDWWKXLCKDXQTBI-UHFFFAOYSA-N
MW169.25 g/mol
LogP1.67
Rot. Bonds3

About 2-(3-hydroxypropyl)-2,3-dihydrothiophene-4-carbonitrile

2-(3-hydroxypropyl)-2,3-dihydrothiophene-4-carbonitrile (PubChem CID 86082375) has the molecular formula C8H11NOS and a molecular weight of 169.25 g/mol. Its IUPAC name is 2-(3-hydroxypropyl)-2,3-dihydrothiophene-4-carbonitrile.

Molecular Properties

Compound Name2-(3-hydroxypropyl)-2,3-dihydrothiophene-4-carbonitrile
PubChem CID86082375
Molecular FormulaC8H11NOS
Molecular Weight169.25 g/mol
Exact Mass169.06
IUPAC Name2-(3-hydroxypropyl)-2,3-dihydrothiophene-4-carbonitrile
SMILESN#CC1=CSC(CCCO)C1
InChIInChI=1S/C8H11NOS/c9-5-7-4-8(11-6-7)2-1-3-10/h6,8,10H,1-4H2
InChIKeyDWWKXLCKDXQTBI-UHFFFAOYSA-N
XLogP1.67
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.25
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropyl)-2,3-dihydrothiophene-4-carbonitrile?
The IUPAC name of 2-(3-hydroxypropyl)-2,3-dihydrothiophene-4-carbonitrile (CID 86082375) is 2-(3-hydroxypropyl)-2,3-dihydrothiophene-4-carbonitrile.
What is the SMILES notation for 2-(3-hydroxypropyl)-2,3-dihydrothiophene-4-carbonitrile?
The canonical SMILES for 2-(3-hydroxypropyl)-2,3-dihydrothiophene-4-carbonitrile is N#CC1=CSC(CCCO)C1.
What is the InChIKey of 2-(3-hydroxypropyl)-2,3-dihydrothiophene-4-carbonitrile?
The InChIKey is DWWKXLCKDXQTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NOS/c9-5-7-4-8(11-6-7)2-1-3-10/h6,8,10H,1-4H2.
What are the key properties of 2-(3-hydroxypropyl)-2,3-dihydrothiophene-4-carbonitrile?
2-(3-hydroxypropyl)-2,3-dihydrothiophene-4-carbonitrile has a molecular weight of 169.25 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropyl)-2,3-dihydrothiophene-4-carbonitrile is sourced from PubChem (CID 86082375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).