2-(1,1-dioxothiane-2-carbonyl)butanenitrile

C10H15NO3S — CID 104519588

IUPAC2-(1,1-dioxothiane-2-carbonyl)butanenitrile
SMILESCCC(C#N)C(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C10H15NO3S/c1-2-8(7-11)10(12)9-5-3-4-6-15(9,13)14/h8-9H,2-6H2,1H3
InChIKeyPLZJEWRSBNHRQD-UHFFFAOYSA-N
MW229.30 g/mol
LogP1.07
Rot. Bonds3

About 2-(1,1-dioxothiane-2-carbonyl)butanenitrile

2-(1,1-dioxothiane-2-carbonyl)butanenitrile (PubChem CID 104519588) has the molecular formula C10H15NO3S and a molecular weight of 229.30 g/mol. Its IUPAC name is 2-(1,1-dioxothiane-2-carbonyl)butanenitrile.

Molecular Properties

Compound Name2-(1,1-dioxothiane-2-carbonyl)butanenitrile
PubChem CID104519588
Molecular FormulaC10H15NO3S
Molecular Weight229.30 g/mol
Exact Mass229.08
IUPAC Name2-(1,1-dioxothiane-2-carbonyl)butanenitrile
SMILESCCC(C#N)C(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C10H15NO3S/c1-2-8(7-11)10(12)9-5-3-4-6-15(9,13)14/h8-9H,2-6H2,1H3
InChIKeyPLZJEWRSBNHRQD-UHFFFAOYSA-N
XLogP1.07
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 51.07
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)butanenitrile?
The IUPAC name of 2-(1,1-dioxothiane-2-carbonyl)butanenitrile (CID 104519588) is 2-(1,1-dioxothiane-2-carbonyl)butanenitrile.
What is the SMILES notation for 2-(1,1-dioxothiane-2-carbonyl)butanenitrile?
The canonical SMILES for 2-(1,1-dioxothiane-2-carbonyl)butanenitrile is CCC(C#N)C(=O)C1CCCCS1(=O)=O.
What is the InChIKey of 2-(1,1-dioxothiane-2-carbonyl)butanenitrile?
The InChIKey is PLZJEWRSBNHRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3S/c1-2-8(7-11)10(12)9-5-3-4-6-15(9,13)14/h8-9H,2-6H2,1H3.
What are the key properties of 2-(1,1-dioxothiane-2-carbonyl)butanenitrile?
2-(1,1-dioxothiane-2-carbonyl)butanenitrile has a molecular weight of 229.30 g/mol, XLogP of 1.07, 3 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)butanenitrile is sourced from PubChem (CID 104519588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).