3-tert-butyl-1-tert-butylsulfanylcyclobutane-1-carbonitrile

C13H23NS — CID 65133517

IUPAC3-tert-butyl-1-tert-butylsulfanylcyclobutane-1-carbonitrile
SMILESCC(C)(C)SC1(C#N)CC(C(C)(C)C)C1
InChIInChI=1S/C13H23NS/c1-11(2,3)10-7-13(8-10,9-14)15-12(4,5)6/h10H,7-8H2,1-6H3
InChIKeyBGZSVNKNDCDDCH-UHFFFAOYSA-N
MW225.40 g/mol
LogP4.24
Rot. Bonds1

About 3-tert-butyl-1-tert-butylsulfanylcyclobutane-1-carbonitrile

3-tert-butyl-1-tert-butylsulfanylcyclobutane-1-carbonitrile (PubChem CID 65133517) has the molecular formula C13H23NS and a molecular weight of 225.40 g/mol. Its IUPAC name is 3-tert-butyl-1-tert-butylsulfanylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-tert-butyl-1-tert-butylsulfanylcyclobutane-1-carbonitrile
PubChem CID65133517
Molecular FormulaC13H23NS
Molecular Weight225.40 g/mol
Exact Mass225.16
IUPAC Name3-tert-butyl-1-tert-butylsulfanylcyclobutane-1-carbonitrile
SMILESCC(C)(C)SC1(C#N)CC(C(C)(C)C)C1
InChIInChI=1S/C13H23NS/c1-11(2,3)10-7-13(8-10,9-14)15-12(4,5)6/h10H,7-8H2,1-6H3
InChIKeyBGZSVNKNDCDDCH-UHFFFAOYSA-N
XLogP4.24
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.40
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-tert-butylsulfanylcyclobutane-1-carbonitrile?
The IUPAC name of 3-tert-butyl-1-tert-butylsulfanylcyclobutane-1-carbonitrile (CID 65133517) is 3-tert-butyl-1-tert-butylsulfanylcyclobutane-1-carbonitrile.
What is the SMILES notation for 3-tert-butyl-1-tert-butylsulfanylcyclobutane-1-carbonitrile?
The canonical SMILES for 3-tert-butyl-1-tert-butylsulfanylcyclobutane-1-carbonitrile is CC(C)(C)SC1(C#N)CC(C(C)(C)C)C1.
What is the InChIKey of 3-tert-butyl-1-tert-butylsulfanylcyclobutane-1-carbonitrile?
The InChIKey is BGZSVNKNDCDDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NS/c1-11(2,3)10-7-13(8-10,9-14)15-12(4,5)6/h10H,7-8H2,1-6H3.
What are the key properties of 3-tert-butyl-1-tert-butylsulfanylcyclobutane-1-carbonitrile?
3-tert-butyl-1-tert-butylsulfanylcyclobutane-1-carbonitrile has a molecular weight of 225.40 g/mol, XLogP of 4.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-tert-butylsulfanylcyclobutane-1-carbonitrile is sourced from PubChem (CID 65133517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).