2-[3-hydroxy-1-[(3-methylthiophen-2-yl)methyl]azetidin-3-yl]acetonitrile

C11H14N2OS — CID 100693427

IUPAC2-[3-hydroxy-1-[(3-methylthiophen-2-yl)methyl]azetidin-3-yl]acetonitrile
SMILESCc1ccsc1CN1CC(O)(CC#N)C1
InChIInChI=1S/C11H14N2OS/c1-9-2-5-15-10(9)6-13-7-11(14,8-13)3-4-12/h2,5,14H,3,6-8H2,1H3
InChIKeyRXHQKGMIHBIDBG-UHFFFAOYSA-N
MW222.31 g/mol
LogP1.52
Rot. Bonds3

About 2-[3-hydroxy-1-[(3-methylthiophen-2-yl)methyl]azetidin-3-yl]acetonitrile

2-[3-hydroxy-1-[(3-methylthiophen-2-yl)methyl]azetidin-3-yl]acetonitrile (PubChem CID 100693427) has the molecular formula C11H14N2OS and a molecular weight of 222.31 g/mol. Its IUPAC name is 2-[3-hydroxy-1-[(3-methylthiophen-2-yl)methyl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-hydroxy-1-[(3-methylthiophen-2-yl)methyl]azetidin-3-yl]acetonitrile
PubChem CID100693427
Molecular FormulaC11H14N2OS
Molecular Weight222.31 g/mol
Exact Mass222.08
IUPAC Name2-[3-hydroxy-1-[(3-methylthiophen-2-yl)methyl]azetidin-3-yl]acetonitrile
SMILESCc1ccsc1CN1CC(O)(CC#N)C1
InChIInChI=1S/C11H14N2OS/c1-9-2-5-15-10(9)6-13-7-11(14,8-13)3-4-12/h2,5,14H,3,6-8H2,1H3
InChIKeyRXHQKGMIHBIDBG-UHFFFAOYSA-N
XLogP1.52
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(Dimethylamino)methyl]-1-[(3-methyl-2-thienyl)methyl]-3-piperidinol
CID 56892857
5-[[2-Hydroxypropyl(methyl)amino]methyl]thiophene-3-carbonitrile
CID 91649635
2-[3-Hydroxy-1-[(5-methylthiophen-2-yl)methyl]azetidin-3-yl]acetonitrile
CID 100681000
2-[3-Hydroxy-1-[[5-(trifluoromethyl)thiophen-3-yl]methyl]pyrrolidin-3-yl]acetonitrile
CID 132322120
2-Methyl-1-[methyl(thiophen-2-ylmethyl)amino]propan-2-ol
CID 60884044
2-[Ethyl-[(3-methylthiophen-2-yl)methyl]amino]ethanol
CID 115879710
2-Methyl-1-[3-methylbutyl(thiophen-2-ylmethyl)amino]propan-2-ol
CID 24714884
2-Methyl-1-[propyl(thiophen-2-ylmethyl)amino]propan-2-ol
CID 42837584
1-[2-(Dimethylamino)ethyl-(thiophen-2-ylmethyl)amino]-2-methylpropan-2-ol
CID 42837585
3-[Methyl-[(3-methylthiophen-2-yl)methyl]amino]propanenitrile
CID 47007636
4-[Methyl-[(3-methylthiophen-2-yl)methyl]amino]butanenitrile
CID 47014066
1-[Ethyl(thiophen-2-ylmethyl)amino]-2-methylpropan-2-ol
CID 61437500

Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-1-[(3-methylthiophen-2-yl)methyl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[3-hydroxy-1-[(3-methylthiophen-2-yl)methyl]azetidin-3-yl]acetonitrile (CID 100693427) is 2-[3-hydroxy-1-[(3-methylthiophen-2-yl)methyl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[3-hydroxy-1-[(3-methylthiophen-2-yl)methyl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[3-hydroxy-1-[(3-methylthiophen-2-yl)methyl]azetidin-3-yl]acetonitrile is Cc1ccsc1CN1CC(O)(CC#N)C1.
What is the InChIKey of 2-[3-hydroxy-1-[(3-methylthiophen-2-yl)methyl]azetidin-3-yl]acetonitrile?
The InChIKey is RXHQKGMIHBIDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2OS/c1-9-2-5-15-10(9)6-13-7-11(14,8-13)3-4-12/h2,5,14H,3,6-8H2,1H3.
What are the key properties of 2-[3-hydroxy-1-[(3-methylthiophen-2-yl)methyl]azetidin-3-yl]acetonitrile?
2-[3-hydroxy-1-[(3-methylthiophen-2-yl)methyl]azetidin-3-yl]acetonitrile has a molecular weight of 222.31 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-1-[(3-methylthiophen-2-yl)methyl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 100693427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).