4-oxo-3-(4-oxopentylsulfonyl)pentanenitrile

C10H15NO4S — CID 59112876

IUPAC4-oxo-3-(4-oxopentylsulfonyl)pentanenitrile
SMILESCC(=O)CCCS(=O)(=O)C(CC#N)C(C)=O
InChIInChI=1S/C10H15NO4S/c1-8(12)4-3-7-16(14,15)10(5-6-11)9(2)13/h10H,3-5,7H2,1-2H3
InChIKeyRTOKMDZWIGHNEJ-UHFFFAOYSA-N
MW245.30 g/mol
LogP0.64
Rot. Bonds7

About 4-oxo-3-(4-oxopentylsulfonyl)pentanenitrile

4-oxo-3-(4-oxopentylsulfonyl)pentanenitrile (PubChem CID 59112876) has the molecular formula C10H15NO4S and a molecular weight of 245.30 g/mol. Its IUPAC name is 4-oxo-3-(4-oxopentylsulfonyl)pentanenitrile.

Molecular Properties

Compound Name4-oxo-3-(4-oxopentylsulfonyl)pentanenitrile
PubChem CID59112876
Molecular FormulaC10H15NO4S
Molecular Weight245.30 g/mol
Exact Mass245.07
IUPAC Name4-oxo-3-(4-oxopentylsulfonyl)pentanenitrile
SMILESCC(=O)CCCS(=O)(=O)C(CC#N)C(C)=O
InChIInChI=1S/C10H15NO4S/c1-8(12)4-3-7-16(14,15)10(5-6-11)9(2)13/h10H,3-5,7H2,1-2H3
InChIKeyRTOKMDZWIGHNEJ-UHFFFAOYSA-N
XLogP0.64
TPSA92.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-(4-oxopentylsulfonyl)pentanenitrile?
The IUPAC name of 4-oxo-3-(4-oxopentylsulfonyl)pentanenitrile (CID 59112876) is 4-oxo-3-(4-oxopentylsulfonyl)pentanenitrile.
What is the SMILES notation for 4-oxo-3-(4-oxopentylsulfonyl)pentanenitrile?
The canonical SMILES for 4-oxo-3-(4-oxopentylsulfonyl)pentanenitrile is CC(=O)CCCS(=O)(=O)C(CC#N)C(C)=O.
What is the InChIKey of 4-oxo-3-(4-oxopentylsulfonyl)pentanenitrile?
The InChIKey is RTOKMDZWIGHNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4S/c1-8(12)4-3-7-16(14,15)10(5-6-11)9(2)13/h10H,3-5,7H2,1-2H3.
What are the key properties of 4-oxo-3-(4-oxopentylsulfonyl)pentanenitrile?
4-oxo-3-(4-oxopentylsulfonyl)pentanenitrile has a molecular weight of 245.30 g/mol, XLogP of 0.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-(4-oxopentylsulfonyl)pentanenitrile is sourced from PubChem (CID 59112876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).