3-(1-hydroxy-3-propan-2-ylcyclobutyl)-1,1-dioxothiolane-3-carbonitrile

C12H19NO3S — CID 103565488

IUPAC3-(1-hydroxy-3-propan-2-ylcyclobutyl)-1,1-dioxothiolane-3-carbonitrile
SMILESCC(C)C1CC(O)(C2(C#N)CCS(=O)(=O)C2)C1
InChIInChI=1S/C12H19NO3S/c1-9(2)10-5-12(14,6-10)11(7-13)3-4-17(15,16)8-11/h9-10,14H,3-6,8H2,1-2H3
InChIKeyZDNRAFPZYUZQNA-UHFFFAOYSA-N
MW257.35 g/mol
LogP1.11
Rot. Bonds2

About 3-(1-hydroxy-3-propan-2-ylcyclobutyl)-1,1-dioxothiolane-3-carbonitrile

3-(1-hydroxy-3-propan-2-ylcyclobutyl)-1,1-dioxothiolane-3-carbonitrile (PubChem CID 103565488) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 3-(1-hydroxy-3-propan-2-ylcyclobutyl)-1,1-dioxothiolane-3-carbonitrile.

Molecular Properties

Compound Name3-(1-hydroxy-3-propan-2-ylcyclobutyl)-1,1-dioxothiolane-3-carbonitrile
PubChem CID103565488
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name3-(1-hydroxy-3-propan-2-ylcyclobutyl)-1,1-dioxothiolane-3-carbonitrile
SMILESCC(C)C1CC(O)(C2(C#N)CCS(=O)(=O)C2)C1
InChIInChI=1S/C12H19NO3S/c1-9(2)10-5-12(14,6-10)11(7-13)3-4-17(15,16)8-11/h9-10,14H,3-6,8H2,1-2H3
InChIKeyZDNRAFPZYUZQNA-UHFFFAOYSA-N
XLogP1.11
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxy-3-propan-2-ylcyclobutyl)-1,1-dioxothiolane-3-carbonitrile?
The IUPAC name of 3-(1-hydroxy-3-propan-2-ylcyclobutyl)-1,1-dioxothiolane-3-carbonitrile (CID 103565488) is 3-(1-hydroxy-3-propan-2-ylcyclobutyl)-1,1-dioxothiolane-3-carbonitrile.
What is the SMILES notation for 3-(1-hydroxy-3-propan-2-ylcyclobutyl)-1,1-dioxothiolane-3-carbonitrile?
The canonical SMILES for 3-(1-hydroxy-3-propan-2-ylcyclobutyl)-1,1-dioxothiolane-3-carbonitrile is CC(C)C1CC(O)(C2(C#N)CCS(=O)(=O)C2)C1.
What is the InChIKey of 3-(1-hydroxy-3-propan-2-ylcyclobutyl)-1,1-dioxothiolane-3-carbonitrile?
The InChIKey is ZDNRAFPZYUZQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-9(2)10-5-12(14,6-10)11(7-13)3-4-17(15,16)8-11/h9-10,14H,3-6,8H2,1-2H3.
What are the key properties of 3-(1-hydroxy-3-propan-2-ylcyclobutyl)-1,1-dioxothiolane-3-carbonitrile?
3-(1-hydroxy-3-propan-2-ylcyclobutyl)-1,1-dioxothiolane-3-carbonitrile has a molecular weight of 257.35 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxy-3-propan-2-ylcyclobutyl)-1,1-dioxothiolane-3-carbonitrile is sourced from PubChem (CID 103565488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).