1-tert-butylsulfanyl-3,3-diethylcyclobutane-1-carbonitrile

C13H23NS — CID 65133461

IUPAC1-tert-butylsulfanyl-3,3-diethylcyclobutane-1-carbonitrile
SMILESCCC1(CC)CC(C#N)(SC(C)(C)C)C1
InChIInChI=1S/C13H23NS/c1-6-12(7-2)8-13(9-12,10-14)15-11(3,4)5/h6-9H2,1-5H3
InChIKeyALLBIXMIEROACZ-UHFFFAOYSA-N
MW225.40 g/mol
LogP4.38
Rot. Bonds3

About 1-tert-butylsulfanyl-3,3-diethylcyclobutane-1-carbonitrile

1-tert-butylsulfanyl-3,3-diethylcyclobutane-1-carbonitrile (PubChem CID 65133461) has the molecular formula C13H23NS and a molecular weight of 225.40 g/mol. Its IUPAC name is 1-tert-butylsulfanyl-3,3-diethylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-tert-butylsulfanyl-3,3-diethylcyclobutane-1-carbonitrile
PubChem CID65133461
Molecular FormulaC13H23NS
Molecular Weight225.40 g/mol
Exact Mass225.16
IUPAC Name1-tert-butylsulfanyl-3,3-diethylcyclobutane-1-carbonitrile
SMILESCCC1(CC)CC(C#N)(SC(C)(C)C)C1
InChIInChI=1S/C13H23NS/c1-6-12(7-2)8-13(9-12,10-14)15-11(3,4)5/h6-9H2,1-5H3
InChIKeyALLBIXMIEROACZ-UHFFFAOYSA-N
XLogP4.38
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.40
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-tert-butylsulfanylspiro[3.3]heptane-2-carbonitrile
CID 65133574
1-tert-butylsulfanyl-3-oxocyclobutane-1-carbonitrile
CID 65133405
3-tert-butyl-1-tert-butylsulfanylcyclobutane-1-carbonitrile
CID 65133517
3,3-diethyl-1-(3-fluorophenyl)sulfanylcyclobutane-1-carbonitrile
CID 66070790
1-tert-butylsulfanyl-5,5-difluoro-4-triphenylsilyloxycyclohex-3-ene-1-carbonitrile
CID 11005677
3,3-diethyl-1-phenylcyclobutane-1-carbonitrile
CID 23294999
3,3-diethyl-1-(4-methylphenyl)cyclobutane-1-carbonitrile
CID 65003905
3-tert-butyl-1-propylsulfanylcyclobutane-1-carbonitrile
CID 65129626
1-(4-chlorophenyl)sulfanyl-3,3-dipropylcyclobutane-1-carbonitrile
CID 66142972
1-(tert-butylamino)-2,2-diethylcyclopropane-1-carbonitrile
CID 11745538
1-(4-bromophenyl)-3,3-diethylcyclobutane-1-carbonitrile
CID 65003606
1-(3,5-difluorophenyl)-3,3-diethylcyclobutane-1-carbonitrile
CID 65004007

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfanyl-3,3-diethylcyclobutane-1-carbonitrile?
The IUPAC name of 1-tert-butylsulfanyl-3,3-diethylcyclobutane-1-carbonitrile (CID 65133461) is 1-tert-butylsulfanyl-3,3-diethylcyclobutane-1-carbonitrile.
What is the SMILES notation for 1-tert-butylsulfanyl-3,3-diethylcyclobutane-1-carbonitrile?
The canonical SMILES for 1-tert-butylsulfanyl-3,3-diethylcyclobutane-1-carbonitrile is CCC1(CC)CC(C#N)(SC(C)(C)C)C1.
What is the InChIKey of 1-tert-butylsulfanyl-3,3-diethylcyclobutane-1-carbonitrile?
The InChIKey is ALLBIXMIEROACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NS/c1-6-12(7-2)8-13(9-12,10-14)15-11(3,4)5/h6-9H2,1-5H3.
What are the key properties of 1-tert-butylsulfanyl-3,3-diethylcyclobutane-1-carbonitrile?
1-tert-butylsulfanyl-3,3-diethylcyclobutane-1-carbonitrile has a molecular weight of 225.40 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfanyl-3,3-diethylcyclobutane-1-carbonitrile is sourced from PubChem (CID 65133461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).