5-(3-methoxypropylsulfonyl)pentanenitrile

C9H17NO3S — CID 63001743

IUPAC5-(3-methoxypropylsulfonyl)pentanenitrile
SMILESCOCCCS(=O)(=O)CCCCC#N
InChIInChI=1S/C9H17NO3S/c1-13-7-5-9-14(11,12)8-4-2-3-6-10/h2-5,7-9H2,1H3
InChIKeyUXQBDKIWDHBDIA-UHFFFAOYSA-N
MW219.31 g/mol
LogP1.13
Rot. Bonds8

About 5-(3-methoxypropylsulfonyl)pentanenitrile

5-(3-methoxypropylsulfonyl)pentanenitrile (PubChem CID 63001743) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 5-(3-methoxypropylsulfonyl)pentanenitrile.

Molecular Properties

Compound Name5-(3-methoxypropylsulfonyl)pentanenitrile
PubChem CID63001743
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Name5-(3-methoxypropylsulfonyl)pentanenitrile
SMILESCOCCCS(=O)(=O)CCCCC#N
InChIInChI=1S/C9H17NO3S/c1-13-7-5-9-14(11,12)8-4-2-3-6-10/h2-5,7-9H2,1H3
InChIKeyUXQBDKIWDHBDIA-UHFFFAOYSA-N
XLogP1.13
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxypropylsulfonyl)pentanenitrile?
The IUPAC name of 5-(3-methoxypropylsulfonyl)pentanenitrile (CID 63001743) is 5-(3-methoxypropylsulfonyl)pentanenitrile.
What is the SMILES notation for 5-(3-methoxypropylsulfonyl)pentanenitrile?
The canonical SMILES for 5-(3-methoxypropylsulfonyl)pentanenitrile is COCCCS(=O)(=O)CCCCC#N.
What is the InChIKey of 5-(3-methoxypropylsulfonyl)pentanenitrile?
The InChIKey is UXQBDKIWDHBDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-13-7-5-9-14(11,12)8-4-2-3-6-10/h2-5,7-9H2,1H3.
What are the key properties of 5-(3-methoxypropylsulfonyl)pentanenitrile?
5-(3-methoxypropylsulfonyl)pentanenitrile has a molecular weight of 219.31 g/mol, XLogP of 1.13, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxypropylsulfonyl)pentanenitrile is sourced from PubChem (CID 63001743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).