3-[hydroxy(thiophen-3-yl)methyl]oxane-3-carbonitrile

C11H13NO2S — CID 103715741

IUPAC3-[hydroxy(thiophen-3-yl)methyl]oxane-3-carbonitrile
SMILESN#CC1(C(O)c2ccsc2)CCCOC1
InChIInChI=1S/C11H13NO2S/c12-7-11(3-1-4-14-8-11)10(13)9-2-5-15-6-9/h2,5-6,10,13H,1,3-4,8H2
InChIKeyYSPOFMMUUYDZRY-UHFFFAOYSA-N
MW223.30 g/mol
LogP2.10
Rot. Bonds2

About 3-[hydroxy(thiophen-3-yl)methyl]oxane-3-carbonitrile

3-[hydroxy(thiophen-3-yl)methyl]oxane-3-carbonitrile (PubChem CID 103715741) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is 3-[hydroxy(thiophen-3-yl)methyl]oxane-3-carbonitrile.

Molecular Properties

Compound Name3-[hydroxy(thiophen-3-yl)methyl]oxane-3-carbonitrile
PubChem CID103715741
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name3-[hydroxy(thiophen-3-yl)methyl]oxane-3-carbonitrile
SMILESN#CC1(C(O)c2ccsc2)CCCOC1
InChIInChI=1S/C11H13NO2S/c12-7-11(3-1-4-14-8-11)10(13)9-2-5-15-6-9/h2,5-6,10,13H,1,3-4,8H2
InChIKeyYSPOFMMUUYDZRY-UHFFFAOYSA-N
XLogP2.10
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy(thiophen-3-yl)methyl]oxane-3-carbonitrile?
The IUPAC name of 3-[hydroxy(thiophen-3-yl)methyl]oxane-3-carbonitrile (CID 103715741) is 3-[hydroxy(thiophen-3-yl)methyl]oxane-3-carbonitrile.
What is the SMILES notation for 3-[hydroxy(thiophen-3-yl)methyl]oxane-3-carbonitrile?
The canonical SMILES for 3-[hydroxy(thiophen-3-yl)methyl]oxane-3-carbonitrile is N#CC1(C(O)c2ccsc2)CCCOC1.
What is the InChIKey of 3-[hydroxy(thiophen-3-yl)methyl]oxane-3-carbonitrile?
The InChIKey is YSPOFMMUUYDZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c12-7-11(3-1-4-14-8-11)10(13)9-2-5-15-6-9/h2,5-6,10,13H,1,3-4,8H2.
What are the key properties of 3-[hydroxy(thiophen-3-yl)methyl]oxane-3-carbonitrile?
3-[hydroxy(thiophen-3-yl)methyl]oxane-3-carbonitrile has a molecular weight of 223.30 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy(thiophen-3-yl)methyl]oxane-3-carbonitrile is sourced from PubChem (CID 103715741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).