1-(2-methylphenyl)sulfanyl-3,3-dipropylcyclobutane-1-carbonitrile

C18H25NS — CID 66093201

IUPAC1-(2-methylphenyl)sulfanyl-3,3-dipropylcyclobutane-1-carbonitrile
SMILESCCCC1(CCC)CC(C#N)(Sc2ccccc2C)C1
InChIInChI=1S/C18H25NS/c1-4-10-17(11-5-2)12-18(13-17,14-19)20-16-9-7-6-8-15(16)3/h6-9H,4-5,10-13H2,1-3H3
InChIKeyYFAQYZZUANYSAB-UHFFFAOYSA-N
MW287.47 g/mol
LogP5.73
Rot. Bonds6

About 1-(2-methylphenyl)sulfanyl-3,3-dipropylcyclobutane-1-carbonitrile

1-(2-methylphenyl)sulfanyl-3,3-dipropylcyclobutane-1-carbonitrile (PubChem CID 66093201) has the molecular formula C18H25NS and a molecular weight of 287.47 g/mol. Its IUPAC name is 1-(2-methylphenyl)sulfanyl-3,3-dipropylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(2-methylphenyl)sulfanyl-3,3-dipropylcyclobutane-1-carbonitrile
PubChem CID66093201
Molecular FormulaC18H25NS
Molecular Weight287.47 g/mol
Exact Mass287.17
IUPAC Name1-(2-methylphenyl)sulfanyl-3,3-dipropylcyclobutane-1-carbonitrile
SMILESCCCC1(CCC)CC(C#N)(Sc2ccccc2C)C1
InChIInChI=1S/C18H25NS/c1-4-10-17(11-5-2)12-18(13-17,14-19)20-16-9-7-6-8-15(16)3/h6-9H,4-5,10-13H2,1-3H3
InChIKeyYFAQYZZUANYSAB-UHFFFAOYSA-N
XLogP5.73
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.47
LogP ≤ 55.73
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-3,3-dipropylcyclobutane-1-carbonitrile?
The IUPAC name of 1-(2-methylphenyl)sulfanyl-3,3-dipropylcyclobutane-1-carbonitrile (CID 66093201) is 1-(2-methylphenyl)sulfanyl-3,3-dipropylcyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(2-methylphenyl)sulfanyl-3,3-dipropylcyclobutane-1-carbonitrile?
The canonical SMILES for 1-(2-methylphenyl)sulfanyl-3,3-dipropylcyclobutane-1-carbonitrile is CCCC1(CCC)CC(C#N)(Sc2ccccc2C)C1.
What is the InChIKey of 1-(2-methylphenyl)sulfanyl-3,3-dipropylcyclobutane-1-carbonitrile?
The InChIKey is YFAQYZZUANYSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NS/c1-4-10-17(11-5-2)12-18(13-17,14-19)20-16-9-7-6-8-15(16)3/h6-9H,4-5,10-13H2,1-3H3.
What are the key properties of 1-(2-methylphenyl)sulfanyl-3,3-dipropylcyclobutane-1-carbonitrile?
1-(2-methylphenyl)sulfanyl-3,3-dipropylcyclobutane-1-carbonitrile has a molecular weight of 287.47 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)sulfanyl-3,3-dipropylcyclobutane-1-carbonitrile is sourced from PubChem (CID 66093201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).