4-(3-methylthiophen-2-yl)oxane-4-carbonitrile

C11H13NOS — CID 18786352

IUPAC4-(3-methylthiophen-2-yl)oxane-4-carbonitrile
SMILESCc1ccsc1C1(C#N)CCOCC1
InChIInChI=1S/C11H13NOS/c1-9-2-7-14-10(9)11(8-12)3-5-13-6-4-11/h2,7H,3-6H2,1H3
InChIKeyQLHDKOYKCCNPTN-UHFFFAOYSA-N
MW207.30 g/mol
LogP2.63
Rot. Bonds1

About 4-(3-methylthiophen-2-yl)oxane-4-carbonitrile

4-(3-methylthiophen-2-yl)oxane-4-carbonitrile (PubChem CID 18786352) has the molecular formula C11H13NOS and a molecular weight of 207.30 g/mol. Its IUPAC name is 4-(3-methylthiophen-2-yl)oxane-4-carbonitrile.

Molecular Properties

Compound Name4-(3-methylthiophen-2-yl)oxane-4-carbonitrile
PubChem CID18786352
Molecular FormulaC11H13NOS
Molecular Weight207.30 g/mol
Exact Mass207.07
IUPAC Name4-(3-methylthiophen-2-yl)oxane-4-carbonitrile
SMILESCc1ccsc1C1(C#N)CCOCC1
InChIInChI=1S/C11H13NOS/c1-9-2-7-14-10(9)11(8-12)3-5-13-6-4-11/h2,7H,3-6H2,1H3
InChIKeyQLHDKOYKCCNPTN-UHFFFAOYSA-N
XLogP2.63
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylthiophen-2-yl)oxane-4-carbonitrile?
The IUPAC name of 4-(3-methylthiophen-2-yl)oxane-4-carbonitrile (CID 18786352) is 4-(3-methylthiophen-2-yl)oxane-4-carbonitrile.
What is the SMILES notation for 4-(3-methylthiophen-2-yl)oxane-4-carbonitrile?
The canonical SMILES for 4-(3-methylthiophen-2-yl)oxane-4-carbonitrile is Cc1ccsc1C1(C#N)CCOCC1.
What is the InChIKey of 4-(3-methylthiophen-2-yl)oxane-4-carbonitrile?
The InChIKey is QLHDKOYKCCNPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NOS/c1-9-2-7-14-10(9)11(8-12)3-5-13-6-4-11/h2,7H,3-6H2,1H3.
What are the key properties of 4-(3-methylthiophen-2-yl)oxane-4-carbonitrile?
4-(3-methylthiophen-2-yl)oxane-4-carbonitrile has a molecular weight of 207.30 g/mol, XLogP of 2.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylthiophen-2-yl)oxane-4-carbonitrile is sourced from PubChem (CID 18786352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).