2-tert-butylsulfinyl-4-ethylcyclohexane-1-carbonitrile

C13H23NOS — CID 64689662

IUPAC2-tert-butylsulfinyl-4-ethylcyclohexane-1-carbonitrile
SMILESCCC1CCC(C#N)C(S(=O)C(C)(C)C)C1
InChIInChI=1S/C13H23NOS/c1-5-10-6-7-11(9-14)12(8-10)16(15)13(2,3)4/h10-12H,5-8H2,1-4H3
InChIKeyXHMCMYIPRBMKSE-UHFFFAOYSA-N
MW241.40 g/mol
LogP3.25
Rot. Bonds2

About 2-tert-butylsulfinyl-4-ethylcyclohexane-1-carbonitrile

2-tert-butylsulfinyl-4-ethylcyclohexane-1-carbonitrile (PubChem CID 64689662) has the molecular formula C13H23NOS and a molecular weight of 241.40 g/mol. Its IUPAC name is 2-tert-butylsulfinyl-4-ethylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-tert-butylsulfinyl-4-ethylcyclohexane-1-carbonitrile
PubChem CID64689662
Molecular FormulaC13H23NOS
Molecular Weight241.40 g/mol
Exact Mass241.15
IUPAC Name2-tert-butylsulfinyl-4-ethylcyclohexane-1-carbonitrile
SMILESCCC1CCC(C#N)C(S(=O)C(C)(C)C)C1
InChIInChI=1S/C13H23NOS/c1-5-10-6-7-11(9-14)12(8-10)16(15)13(2,3)4/h10-12H,5-8H2,1-4H3
InChIKeyXHMCMYIPRBMKSE-UHFFFAOYSA-N
XLogP3.25
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfinyl-4-ethylcyclohexane-1-carbonitrile?
The IUPAC name of 2-tert-butylsulfinyl-4-ethylcyclohexane-1-carbonitrile (CID 64689662) is 2-tert-butylsulfinyl-4-ethylcyclohexane-1-carbonitrile.
What is the SMILES notation for 2-tert-butylsulfinyl-4-ethylcyclohexane-1-carbonitrile?
The canonical SMILES for 2-tert-butylsulfinyl-4-ethylcyclohexane-1-carbonitrile is CCC1CCC(C#N)C(S(=O)C(C)(C)C)C1.
What is the InChIKey of 2-tert-butylsulfinyl-4-ethylcyclohexane-1-carbonitrile?
The InChIKey is XHMCMYIPRBMKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NOS/c1-5-10-6-7-11(9-14)12(8-10)16(15)13(2,3)4/h10-12H,5-8H2,1-4H3.
What are the key properties of 2-tert-butylsulfinyl-4-ethylcyclohexane-1-carbonitrile?
2-tert-butylsulfinyl-4-ethylcyclohexane-1-carbonitrile has a molecular weight of 241.40 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfinyl-4-ethylcyclohexane-1-carbonitrile is sourced from PubChem (CID 64689662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).