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

C11H17NO3S — CID 104519616

IUPAC2-(1,1-dioxothiane-2-carbonyl)pentanenitrile
SMILESCCCC(C#N)C(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C11H17NO3S/c1-2-5-9(8-12)11(13)10-6-3-4-7-16(10,14)15/h9-10H,2-7H2,1H3
InChIKeyNURIVSXRDSMODO-UHFFFAOYSA-N
MW243.33 g/mol
LogP1.46
Rot. Bonds4

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

2-(1,1-dioxothiane-2-carbonyl)pentanenitrile (PubChem CID 104519616) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is 2-(1,1-dioxothiane-2-carbonyl)pentanenitrile.

Molecular Properties

Compound Name2-(1,1-dioxothiane-2-carbonyl)pentanenitrile
PubChem CID104519616
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Name2-(1,1-dioxothiane-2-carbonyl)pentanenitrile
SMILESCCCC(C#N)C(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C11H17NO3S/c1-2-5-9(8-12)11(13)10-6-3-4-7-16(10,14)15/h9-10H,2-7H2,1H3
InChIKeyNURIVSXRDSMODO-UHFFFAOYSA-N
XLogP1.46
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 51.46
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)pentanenitrile?
The IUPAC name of 2-(1,1-dioxothiane-2-carbonyl)pentanenitrile (CID 104519616) is 2-(1,1-dioxothiane-2-carbonyl)pentanenitrile.
What is the SMILES notation for 2-(1,1-dioxothiane-2-carbonyl)pentanenitrile?
The canonical SMILES for 2-(1,1-dioxothiane-2-carbonyl)pentanenitrile is CCCC(C#N)C(=O)C1CCCCS1(=O)=O.
What is the InChIKey of 2-(1,1-dioxothiane-2-carbonyl)pentanenitrile?
The InChIKey is NURIVSXRDSMODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S/c1-2-5-9(8-12)11(13)10-6-3-4-7-16(10,14)15/h9-10H,2-7H2,1H3.
What are the key properties of 2-(1,1-dioxothiane-2-carbonyl)pentanenitrile?
2-(1,1-dioxothiane-2-carbonyl)pentanenitrile has a molecular weight of 243.33 g/mol, XLogP of 1.46, 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)pentanenitrile is sourced from PubChem (CID 104519616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).