2-(1,1-dioxothiane-2-carbonyl)-4-methylpentanenitrile

C12H19NO3S — CID 104519597

IUPAC2-(1,1-dioxothiane-2-carbonyl)-4-methylpentanenitrile
SMILESCC(C)CC(C#N)C(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C12H19NO3S/c1-9(2)7-10(8-13)12(14)11-5-3-4-6-17(11,15)16/h9-11H,3-7H2,1-2H3
InChIKeyYUIHLHBQHYJAOQ-UHFFFAOYSA-N
MW257.35 g/mol
LogP1.71
Rot. Bonds4

About 2-(1,1-dioxothiane-2-carbonyl)-4-methylpentanenitrile

2-(1,1-dioxothiane-2-carbonyl)-4-methylpentanenitrile (PubChem CID 104519597) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 2-(1,1-dioxothiane-2-carbonyl)-4-methylpentanenitrile.

Molecular Properties

Compound Name2-(1,1-dioxothiane-2-carbonyl)-4-methylpentanenitrile
PubChem CID104519597
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name2-(1,1-dioxothiane-2-carbonyl)-4-methylpentanenitrile
SMILESCC(C)CC(C#N)C(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C12H19NO3S/c1-9(2)7-10(8-13)12(14)11-5-3-4-6-17(11,15)16/h9-11H,3-7H2,1-2H3
InChIKeyYUIHLHBQHYJAOQ-UHFFFAOYSA-N
XLogP1.71
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiane-2-carbonyl)-4-methylpentanenitrile?
The IUPAC name of 2-(1,1-dioxothiane-2-carbonyl)-4-methylpentanenitrile (CID 104519597) is 2-(1,1-dioxothiane-2-carbonyl)-4-methylpentanenitrile.
What is the SMILES notation for 2-(1,1-dioxothiane-2-carbonyl)-4-methylpentanenitrile?
The canonical SMILES for 2-(1,1-dioxothiane-2-carbonyl)-4-methylpentanenitrile is CC(C)CC(C#N)C(=O)C1CCCCS1(=O)=O.
What is the InChIKey of 2-(1,1-dioxothiane-2-carbonyl)-4-methylpentanenitrile?
The InChIKey is YUIHLHBQHYJAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-9(2)7-10(8-13)12(14)11-5-3-4-6-17(11,15)16/h9-11H,3-7H2,1-2H3.
What are the key properties of 2-(1,1-dioxothiane-2-carbonyl)-4-methylpentanenitrile?
2-(1,1-dioxothiane-2-carbonyl)-4-methylpentanenitrile has a molecular weight of 257.35 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiane-2-carbonyl)-4-methylpentanenitrile is sourced from PubChem (CID 104519597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).