1-(2-methylphenyl)sulfanyl-3-propylcyclobutane-1-carbonitrile

C15H19NS — CID 66093196

IUPAC1-(2-methylphenyl)sulfanyl-3-propylcyclobutane-1-carbonitrile
SMILESCCCC1CC(C#N)(Sc2ccccc2C)C1
InChIInChI=1S/C15H19NS/c1-3-6-13-9-15(10-13,11-16)17-14-8-5-4-7-12(14)2/h4-5,7-8,13H,3,6,9-10H2,1-2H3
InChIKeyVWYZVNHTIYHQDK-UHFFFAOYSA-N
MW245.39 g/mol
LogP4.56
Rot. Bonds4

About 1-(2-methylphenyl)sulfanyl-3-propylcyclobutane-1-carbonitrile

1-(2-methylphenyl)sulfanyl-3-propylcyclobutane-1-carbonitrile (PubChem CID 66093196) has the molecular formula C15H19NS and a molecular weight of 245.39 g/mol. Its IUPAC name is 1-(2-methylphenyl)sulfanyl-3-propylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(2-methylphenyl)sulfanyl-3-propylcyclobutane-1-carbonitrile
PubChem CID66093196
Molecular FormulaC15H19NS
Molecular Weight245.39 g/mol
Exact Mass245.12
IUPAC Name1-(2-methylphenyl)sulfanyl-3-propylcyclobutane-1-carbonitrile
SMILESCCCC1CC(C#N)(Sc2ccccc2C)C1
InChIInChI=1S/C15H19NS/c1-3-6-13-9-15(10-13,11-16)17-14-8-5-4-7-12(14)2/h4-5,7-8,13H,3,6,9-10H2,1-2H3
InChIKeyVWYZVNHTIYHQDK-UHFFFAOYSA-N
XLogP4.56
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)sulfanyl-3-propylcyclobutane-1-carbonitrile?
The IUPAC name of 1-(2-methylphenyl)sulfanyl-3-propylcyclobutane-1-carbonitrile (CID 66093196) is 1-(2-methylphenyl)sulfanyl-3-propylcyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(2-methylphenyl)sulfanyl-3-propylcyclobutane-1-carbonitrile?
The canonical SMILES for 1-(2-methylphenyl)sulfanyl-3-propylcyclobutane-1-carbonitrile is CCCC1CC(C#N)(Sc2ccccc2C)C1.
What is the InChIKey of 1-(2-methylphenyl)sulfanyl-3-propylcyclobutane-1-carbonitrile?
The InChIKey is VWYZVNHTIYHQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NS/c1-3-6-13-9-15(10-13,11-16)17-14-8-5-4-7-12(14)2/h4-5,7-8,13H,3,6,9-10H2,1-2H3.
What are the key properties of 1-(2-methylphenyl)sulfanyl-3-propylcyclobutane-1-carbonitrile?
1-(2-methylphenyl)sulfanyl-3-propylcyclobutane-1-carbonitrile has a molecular weight of 245.39 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)sulfanyl-3-propylcyclobutane-1-carbonitrile is sourced from PubChem (CID 66093196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).