1-tert-butylsulfanyl-3-oxocyclobutane-1-carbonitrile

C9H13NOS — CID 65133405

IUPAC1-tert-butylsulfanyl-3-oxocyclobutane-1-carbonitrile
SMILESCC(C)(C)SC1(C#N)CC(=O)C1
InChIInChI=1S/C9H13NOS/c1-8(2,3)12-9(6-10)4-7(11)5-9/h4-5H2,1-3H3
InChIKeySSXORUSOOWODTK-UHFFFAOYSA-N
MW183.28 g/mol
LogP2.14
Rot. Bonds1

About 1-tert-butylsulfanyl-3-oxocyclobutane-1-carbonitrile

1-tert-butylsulfanyl-3-oxocyclobutane-1-carbonitrile (PubChem CID 65133405) has the molecular formula C9H13NOS and a molecular weight of 183.28 g/mol. Its IUPAC name is 1-tert-butylsulfanyl-3-oxocyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-tert-butylsulfanyl-3-oxocyclobutane-1-carbonitrile
PubChem CID65133405
Molecular FormulaC9H13NOS
Molecular Weight183.28 g/mol
Exact Mass183.07
IUPAC Name1-tert-butylsulfanyl-3-oxocyclobutane-1-carbonitrile
SMILESCC(C)(C)SC1(C#N)CC(=O)C1
InChIInChI=1S/C9H13NOS/c1-8(2,3)12-9(6-10)4-7(11)5-9/h4-5H2,1-3H3
InChIKeySSXORUSOOWODTK-UHFFFAOYSA-N
XLogP2.14
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.28
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfanyl-3-oxocyclobutane-1-carbonitrile?
The IUPAC name of 1-tert-butylsulfanyl-3-oxocyclobutane-1-carbonitrile (CID 65133405) is 1-tert-butylsulfanyl-3-oxocyclobutane-1-carbonitrile.
What is the SMILES notation for 1-tert-butylsulfanyl-3-oxocyclobutane-1-carbonitrile?
The canonical SMILES for 1-tert-butylsulfanyl-3-oxocyclobutane-1-carbonitrile is CC(C)(C)SC1(C#N)CC(=O)C1.
What is the InChIKey of 1-tert-butylsulfanyl-3-oxocyclobutane-1-carbonitrile?
The InChIKey is SSXORUSOOWODTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NOS/c1-8(2,3)12-9(6-10)4-7(11)5-9/h4-5H2,1-3H3.
What are the key properties of 1-tert-butylsulfanyl-3-oxocyclobutane-1-carbonitrile?
1-tert-butylsulfanyl-3-oxocyclobutane-1-carbonitrile has a molecular weight of 183.28 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfanyl-3-oxocyclobutane-1-carbonitrile is sourced from PubChem (CID 65133405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).