1-ethylsulfanyl-3-phenylcyclobutane-1-carbonitrile

C13H15NS — CID 65130950

IUPAC1-ethylsulfanyl-3-phenylcyclobutane-1-carbonitrile
SMILESCCSC1(C#N)CC(c2ccccc2)C1
InChIInChI=1S/C13H15NS/c1-2-15-13(10-14)8-12(9-13)11-6-4-3-5-7-11/h3-7,12H,2,8-9H2,1H3
InChIKeyWAHJUKZXTKSGKB-UHFFFAOYSA-N
MW217.34 g/mol
LogP3.58
Rot. Bonds3

About 1-ethylsulfanyl-3-phenylcyclobutane-1-carbonitrile

1-ethylsulfanyl-3-phenylcyclobutane-1-carbonitrile (PubChem CID 65130950) has the molecular formula C13H15NS and a molecular weight of 217.34 g/mol. Its IUPAC name is 1-ethylsulfanyl-3-phenylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-ethylsulfanyl-3-phenylcyclobutane-1-carbonitrile
PubChem CID65130950
Molecular FormulaC13H15NS
Molecular Weight217.34 g/mol
Exact Mass217.09
IUPAC Name1-ethylsulfanyl-3-phenylcyclobutane-1-carbonitrile
SMILESCCSC1(C#N)CC(c2ccccc2)C1
InChIInChI=1S/C13H15NS/c1-2-15-13(10-14)8-12(9-13)11-6-4-3-5-7-11/h3-7,12H,2,8-9H2,1H3
InChIKeyWAHJUKZXTKSGKB-UHFFFAOYSA-N
XLogP3.58
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.34
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfanyl-3-phenylcyclobutane-1-carbonitrile?
The IUPAC name of 1-ethylsulfanyl-3-phenylcyclobutane-1-carbonitrile (CID 65130950) is 1-ethylsulfanyl-3-phenylcyclobutane-1-carbonitrile.
What is the SMILES notation for 1-ethylsulfanyl-3-phenylcyclobutane-1-carbonitrile?
The canonical SMILES for 1-ethylsulfanyl-3-phenylcyclobutane-1-carbonitrile is CCSC1(C#N)CC(c2ccccc2)C1.
What is the InChIKey of 1-ethylsulfanyl-3-phenylcyclobutane-1-carbonitrile?
The InChIKey is WAHJUKZXTKSGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NS/c1-2-15-13(10-14)8-12(9-13)11-6-4-3-5-7-11/h3-7,12H,2,8-9H2,1H3.
What are the key properties of 1-ethylsulfanyl-3-phenylcyclobutane-1-carbonitrile?
1-ethylsulfanyl-3-phenylcyclobutane-1-carbonitrile has a molecular weight of 217.34 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanyl-3-phenylcyclobutane-1-carbonitrile is sourced from PubChem (CID 65130950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).