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

C18H25NS — CID 66109812

IUPAC1-(3-methylphenyl)sulfanyl-3,3-dipropylcyclobutane-1-carbonitrile
SMILESCCCC1(CCC)CC(C#N)(Sc2cccc(C)c2)C1
InChIInChI=1S/C18H25NS/c1-4-9-17(10-5-2)12-18(13-17,14-19)20-16-8-6-7-15(3)11-16/h6-8,11H,4-5,9-10,12-13H2,1-3H3
InChIKeyJXJDZMOSBOEFJS-UHFFFAOYSA-N
MW287.47 g/mol
LogP5.73
Rot. Bonds6

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

1-(3-methylphenyl)sulfanyl-3,3-dipropylcyclobutane-1-carbonitrile (PubChem CID 66109812) has the molecular formula C18H25NS and a molecular weight of 287.47 g/mol. Its IUPAC name is 1-(3-methylphenyl)sulfanyl-3,3-dipropylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(3-methylphenyl)sulfanyl-3,3-dipropylcyclobutane-1-carbonitrile
PubChem CID66109812
Molecular FormulaC18H25NS
Molecular Weight287.47 g/mol
Exact Mass287.17
IUPAC Name1-(3-methylphenyl)sulfanyl-3,3-dipropylcyclobutane-1-carbonitrile
SMILESCCCC1(CCC)CC(C#N)(Sc2cccc(C)c2)C1
InChIInChI=1S/C18H25NS/c1-4-9-17(10-5-2)12-18(13-17,14-19)20-16-8-6-7-15(3)11-16/h6-8,11H,4-5,9-10,12-13H2,1-3H3
InChIKeyJXJDZMOSBOEFJS-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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Related Compounds

1-(4-chlorophenyl)sulfanyl-3,3-dipropylcyclobutane-1-carbonitrile
CID 66142972
4-(3-methylphenyl)sulfanylpiperidine-4-carbonitrile
CID 66110583
1-(2-methylphenyl)sulfanyl-3,3-dipropylcyclobutane-1-carbonitrile
CID 66093201
3,3-diethyl-1-(3-fluorophenyl)sulfanylcyclobutane-1-carbonitrile
CID 66070790
1-(3-bromophenyl)sulfanyl-3,3-dimethoxycyclobutane-1-carbonitrile
CID 66143537
[5-(3-methylphenyl)sulfanylspiro[2.3]hexan-5-yl]methanamine
CID 66110003
2-(3-fluorophenyl)sulfanylspiro[3.5]nonane-2-carbonitrile
CID 66070791
[2-(3-methylphenyl)sulfanylspiro[3.4]octan-2-yl]methanamine
CID 66112356
1-(3,4-dimethylphenyl)sulfanylcyclobutane-1-carbonitrile
CID 117034910
1-(3-fluorophenyl)sulfanyl-4-methylcyclohexane-1-carbonitrile
CID 66071204
methyl 1-(3-methylphenyl)sulfanylcyclopropane-1-carboxylate
CID 117035109
2-[(3-methylphenyl)sulfanylmethylidene]butanenitrile
CID 139616122

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)sulfanyl-3,3-dipropylcyclobutane-1-carbonitrile?
The IUPAC name of 1-(3-methylphenyl)sulfanyl-3,3-dipropylcyclobutane-1-carbonitrile (CID 66109812) is 1-(3-methylphenyl)sulfanyl-3,3-dipropylcyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(3-methylphenyl)sulfanyl-3,3-dipropylcyclobutane-1-carbonitrile?
The canonical SMILES for 1-(3-methylphenyl)sulfanyl-3,3-dipropylcyclobutane-1-carbonitrile is CCCC1(CCC)CC(C#N)(Sc2cccc(C)c2)C1.
What is the InChIKey of 1-(3-methylphenyl)sulfanyl-3,3-dipropylcyclobutane-1-carbonitrile?
The InChIKey is JXJDZMOSBOEFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NS/c1-4-9-17(10-5-2)12-18(13-17,14-19)20-16-8-6-7-15(3)11-16/h6-8,11H,4-5,9-10,12-13H2,1-3H3.
What are the key properties of 1-(3-methylphenyl)sulfanyl-3,3-dipropylcyclobutane-1-carbonitrile?
1-(3-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-(3-methylphenyl)sulfanyl-3,3-dipropylcyclobutane-1-carbonitrile is sourced from PubChem (CID 66109812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).