3-tert-butyl-1-propylsulfanylcyclobutane-1-carbonitrile

C12H21NS — CID 65129626

IUPAC3-tert-butyl-1-propylsulfanylcyclobutane-1-carbonitrile
SMILESCCCSC1(C#N)CC(C(C)(C)C)C1
InChIInChI=1S/C12H21NS/c1-5-6-14-12(9-13)7-10(8-12)11(2,3)4/h10H,5-8H2,1-4H3
InChIKeyAWGOIBRBBDRXDH-UHFFFAOYSA-N
MW211.37 g/mol
LogP3.85
Rot. Bonds3

About 3-tert-butyl-1-propylsulfanylcyclobutane-1-carbonitrile

3-tert-butyl-1-propylsulfanylcyclobutane-1-carbonitrile (PubChem CID 65129626) has the molecular formula C12H21NS and a molecular weight of 211.37 g/mol. Its IUPAC name is 3-tert-butyl-1-propylsulfanylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-tert-butyl-1-propylsulfanylcyclobutane-1-carbonitrile
PubChem CID65129626
Molecular FormulaC12H21NS
Molecular Weight211.37 g/mol
Exact Mass211.14
IUPAC Name3-tert-butyl-1-propylsulfanylcyclobutane-1-carbonitrile
SMILESCCCSC1(C#N)CC(C(C)(C)C)C1
InChIInChI=1S/C12H21NS/c1-5-6-14-12(9-13)7-10(8-12)11(2,3)4/h10H,5-8H2,1-4H3
InChIKeyAWGOIBRBBDRXDH-UHFFFAOYSA-N
XLogP3.85
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.37
LogP ≤ 53.85
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-propylsulfanylcyclobutane-1-carbonitrile?
The IUPAC name of 3-tert-butyl-1-propylsulfanylcyclobutane-1-carbonitrile (CID 65129626) is 3-tert-butyl-1-propylsulfanylcyclobutane-1-carbonitrile.
What is the SMILES notation for 3-tert-butyl-1-propylsulfanylcyclobutane-1-carbonitrile?
The canonical SMILES for 3-tert-butyl-1-propylsulfanylcyclobutane-1-carbonitrile is CCCSC1(C#N)CC(C(C)(C)C)C1.
What is the InChIKey of 3-tert-butyl-1-propylsulfanylcyclobutane-1-carbonitrile?
The InChIKey is AWGOIBRBBDRXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NS/c1-5-6-14-12(9-13)7-10(8-12)11(2,3)4/h10H,5-8H2,1-4H3.
What are the key properties of 3-tert-butyl-1-propylsulfanylcyclobutane-1-carbonitrile?
3-tert-butyl-1-propylsulfanylcyclobutane-1-carbonitrile has a molecular weight of 211.37 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-propylsulfanylcyclobutane-1-carbonitrile is sourced from PubChem (CID 65129626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).