3,3-dimethyl-1-thiophen-2-ylcyclobutane-1-carbonitrile

C11H13NS — CID 64999992

IUPAC3,3-dimethyl-1-thiophen-2-ylcyclobutane-1-carbonitrile
SMILESCC1(C)CC(C#N)(c2cccs2)C1
InChIInChI=1S/C11H13NS/c1-10(2)6-11(7-10,8-12)9-4-3-5-13-9/h3-5H,6-7H2,1-2H3
InChIKeyXVFYOIKEVWQOJQ-UHFFFAOYSA-N
MW191.30 g/mol
LogP3.33
Rot. Bonds1

About 3,3-dimethyl-1-thiophen-2-ylcyclobutane-1-carbonitrile

3,3-dimethyl-1-thiophen-2-ylcyclobutane-1-carbonitrile (PubChem CID 64999992) has the molecular formula C11H13NS and a molecular weight of 191.30 g/mol. Its IUPAC name is 3,3-dimethyl-1-thiophen-2-ylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3,3-dimethyl-1-thiophen-2-ylcyclobutane-1-carbonitrile
PubChem CID64999992
Molecular FormulaC11H13NS
Molecular Weight191.30 g/mol
Exact Mass191.08
IUPAC Name3,3-dimethyl-1-thiophen-2-ylcyclobutane-1-carbonitrile
SMILESCC1(C)CC(C#N)(c2cccs2)C1
InChIInChI=1S/C11H13NS/c1-10(2)6-11(7-10,8-12)9-4-3-5-13-9/h3-5H,6-7H2,1-2H3
InChIKeyXVFYOIKEVWQOJQ-UHFFFAOYSA-N
XLogP3.33
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-thiophen-2-ylcyclobutane-1-carbonitrile?
The IUPAC name of 3,3-dimethyl-1-thiophen-2-ylcyclobutane-1-carbonitrile (CID 64999992) is 3,3-dimethyl-1-thiophen-2-ylcyclobutane-1-carbonitrile.
What is the SMILES notation for 3,3-dimethyl-1-thiophen-2-ylcyclobutane-1-carbonitrile?
The canonical SMILES for 3,3-dimethyl-1-thiophen-2-ylcyclobutane-1-carbonitrile is CC1(C)CC(C#N)(c2cccs2)C1.
What is the InChIKey of 3,3-dimethyl-1-thiophen-2-ylcyclobutane-1-carbonitrile?
The InChIKey is XVFYOIKEVWQOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NS/c1-10(2)6-11(7-10,8-12)9-4-3-5-13-9/h3-5H,6-7H2,1-2H3.
What are the key properties of 3,3-dimethyl-1-thiophen-2-ylcyclobutane-1-carbonitrile?
3,3-dimethyl-1-thiophen-2-ylcyclobutane-1-carbonitrile has a molecular weight of 191.30 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-thiophen-2-ylcyclobutane-1-carbonitrile is sourced from PubChem (CID 64999992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).