4-[1-hydroxy-1-(3-methylthiophen-2-yl)ethyl]benzonitrile

C14H13NOS — CID 113318948

IUPAC4-[1-hydroxy-1-(3-methylthiophen-2-yl)ethyl]benzonitrile
SMILESCc1ccsc1C(C)(O)c1ccc(C#N)cc1
InChIInChI=1S/C14H13NOS/c1-10-7-8-17-13(10)14(2,16)12-5-3-11(9-15)4-6-12/h3-8,16H,1-2H3
InChIKeyHJPKYQHLTYPDDG-UHFFFAOYSA-N
MW243.33 g/mol
LogP3.18
Rot. Bonds2

About 4-[1-hydroxy-1-(3-methylthiophen-2-yl)ethyl]benzonitrile

4-[1-hydroxy-1-(3-methylthiophen-2-yl)ethyl]benzonitrile (PubChem CID 113318948) has the molecular formula C14H13NOS and a molecular weight of 243.33 g/mol. Its IUPAC name is 4-[1-hydroxy-1-(3-methylthiophen-2-yl)ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-hydroxy-1-(3-methylthiophen-2-yl)ethyl]benzonitrile
PubChem CID113318948
Molecular FormulaC14H13NOS
Molecular Weight243.33 g/mol
Exact Mass243.07
IUPAC Name4-[1-hydroxy-1-(3-methylthiophen-2-yl)ethyl]benzonitrile
SMILESCc1ccsc1C(C)(O)c1ccc(C#N)cc1
InChIInChI=1S/C14H13NOS/c1-10-7-8-17-13(10)14(2,16)12-5-3-11(9-15)4-6-12/h3-8,16H,1-2H3
InChIKeyHJPKYQHLTYPDDG-UHFFFAOYSA-N
XLogP3.18
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Diphenyl(thiophen-2-yl)methanol
CID 315631
1,1,1,3,3,3-Hexafluoro-2-(4-thiophen-2-ylphenyl)propan-2-ol
CID 102004321
Diphenyl(thiophen-3-yl)methanol
CID 315629
1-Phenyl-1-(2-thienyl)ethan-1-ol
CID 4259300
5-[3-(Hydroxymethyl)phenyl]thiophene-2-carbonitrile
CID 56604460
3-Methyl-1-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]butan-1-ol
CID 122379921
(S)-(4-methylphenyl)-thiophen-2-ylmethanol
CID 92981469
p-Tolyl a-thienyl carbinol
CID 10774571
1-Phenyl-1-thiophen-2-ylpropan-1-ol
CID 49962344
4-[3-(Hydroxymethyl)thiophen-2-yl]benzonitrile
CID 56600431
2,2,2-Trifluoro-1-phenyl-1-thiophen-3-ylethanol
CID 10611204
1-Phenyl-1-(2-thienyl)-2,2,2-trifluoroethanol
CID 12034523

Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-1-(3-methylthiophen-2-yl)ethyl]benzonitrile?
The IUPAC name of 4-[1-hydroxy-1-(3-methylthiophen-2-yl)ethyl]benzonitrile (CID 113318948) is 4-[1-hydroxy-1-(3-methylthiophen-2-yl)ethyl]benzonitrile.
What is the SMILES notation for 4-[1-hydroxy-1-(3-methylthiophen-2-yl)ethyl]benzonitrile?
The canonical SMILES for 4-[1-hydroxy-1-(3-methylthiophen-2-yl)ethyl]benzonitrile is Cc1ccsc1C(C)(O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-hydroxy-1-(3-methylthiophen-2-yl)ethyl]benzonitrile?
The InChIKey is HJPKYQHLTYPDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NOS/c1-10-7-8-17-13(10)14(2,16)12-5-3-11(9-15)4-6-12/h3-8,16H,1-2H3.
What are the key properties of 4-[1-hydroxy-1-(3-methylthiophen-2-yl)ethyl]benzonitrile?
4-[1-hydroxy-1-(3-methylthiophen-2-yl)ethyl]benzonitrile has a molecular weight of 243.33 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-1-(3-methylthiophen-2-yl)ethyl]benzonitrile is sourced from PubChem (CID 113318948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).