2-[3-hydroxy-1-[(5-methylthiophen-2-yl)methyl]azetidin-3-yl]acetonitrile

C11H14N2OS — CID 100681000

IUPAC2-[3-hydroxy-1-[(5-methylthiophen-2-yl)methyl]azetidin-3-yl]acetonitrile
SMILESCc1ccc(CN2CC(O)(CC#N)C2)s1
InChIInChI=1S/C11H14N2OS/c1-9-2-3-10(15-9)6-13-7-11(14,8-13)4-5-12/h2-3,14H,4,6-8H2,1H3
InChIKeyOHKAAGKFSMQLIR-UHFFFAOYSA-N
MW222.31 g/mol
LogP1.52
Rot. Bonds3

About 2-[3-hydroxy-1-[(5-methylthiophen-2-yl)methyl]azetidin-3-yl]acetonitrile

2-[3-hydroxy-1-[(5-methylthiophen-2-yl)methyl]azetidin-3-yl]acetonitrile (PubChem CID 100681000) has the molecular formula C11H14N2OS and a molecular weight of 222.31 g/mol. Its IUPAC name is 2-[3-hydroxy-1-[(5-methylthiophen-2-yl)methyl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-hydroxy-1-[(5-methylthiophen-2-yl)methyl]azetidin-3-yl]acetonitrile
PubChem CID100681000
Molecular FormulaC11H14N2OS
Molecular Weight222.31 g/mol
Exact Mass222.08
IUPAC Name2-[3-hydroxy-1-[(5-methylthiophen-2-yl)methyl]azetidin-3-yl]acetonitrile
SMILESCc1ccc(CN2CC(O)(CC#N)C2)s1
InChIInChI=1S/C11H14N2OS/c1-9-2-3-10(15-9)6-13-7-11(14,8-13)4-5-12/h2-3,14H,4,6-8H2,1H3
InChIKeyOHKAAGKFSMQLIR-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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Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-1-[(5-methylthiophen-2-yl)methyl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[3-hydroxy-1-[(5-methylthiophen-2-yl)methyl]azetidin-3-yl]acetonitrile (CID 100681000) is 2-[3-hydroxy-1-[(5-methylthiophen-2-yl)methyl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[3-hydroxy-1-[(5-methylthiophen-2-yl)methyl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[3-hydroxy-1-[(5-methylthiophen-2-yl)methyl]azetidin-3-yl]acetonitrile is Cc1ccc(CN2CC(O)(CC#N)C2)s1.
What is the InChIKey of 2-[3-hydroxy-1-[(5-methylthiophen-2-yl)methyl]azetidin-3-yl]acetonitrile?
The InChIKey is OHKAAGKFSMQLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2OS/c1-9-2-3-10(15-9)6-13-7-11(14,8-13)4-5-12/h2-3,14H,4,6-8H2,1H3.
What are the key properties of 2-[3-hydroxy-1-[(5-methylthiophen-2-yl)methyl]azetidin-3-yl]acetonitrile?
2-[3-hydroxy-1-[(5-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-[(5-methylthiophen-2-yl)methyl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 100681000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).