3-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]oxetane-3-carbonitrile

C11H14N2OS — CID 116969514

IUPAC3-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]oxetane-3-carbonitrile
SMILESCC(C)c1csc(CC2(C#N)COC2)n1
InChIInChI=1S/C11H14N2OS/c1-8(2)9-4-15-10(13-9)3-11(5-12)6-14-7-11/h4,8H,3,6-7H2,1-2H3
InChIKeyMFKSEZZGUTVYCI-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.35
Rot. Bonds3

About 3-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]oxetane-3-carbonitrile

3-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]oxetane-3-carbonitrile (PubChem CID 116969514) has the molecular formula C11H14N2OS and a molecular weight of 222.31 g/mol. Its IUPAC name is 3-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]oxetane-3-carbonitrile
PubChem CID116969514
Molecular FormulaC11H14N2OS
Molecular Weight222.31 g/mol
Exact Mass222.08
IUPAC Name3-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]oxetane-3-carbonitrile
SMILESCC(C)c1csc(CC2(C#N)COC2)n1
InChIInChI=1S/C11H14N2OS/c1-8(2)9-4-15-10(13-9)3-11(5-12)6-14-7-11/h4,8H,3,6-7H2,1-2H3
InChIKeyMFKSEZZGUTVYCI-UHFFFAOYSA-N
XLogP2.35
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]oxetane-3-carbonitrile?
The IUPAC name of 3-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]oxetane-3-carbonitrile (CID 116969514) is 3-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]oxetane-3-carbonitrile.
What is the SMILES notation for 3-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]oxetane-3-carbonitrile?
The canonical SMILES for 3-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]oxetane-3-carbonitrile is CC(C)c1csc(CC2(C#N)COC2)n1.
What is the InChIKey of 3-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]oxetane-3-carbonitrile?
The InChIKey is MFKSEZZGUTVYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2OS/c1-8(2)9-4-15-10(13-9)3-11(5-12)6-14-7-11/h4,8H,3,6-7H2,1-2H3.
What are the key properties of 3-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]oxetane-3-carbonitrile?
3-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]oxetane-3-carbonitrile has a molecular weight of 222.31 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]oxetane-3-carbonitrile is sourced from PubChem (CID 116969514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).