3-(3-methoxypropylsulfonyl)pentanenitrile

C9H17NO3S — CID 64692052

IUPAC3-(3-methoxypropylsulfonyl)pentanenitrile
SMILESCCC(CC#N)S(=O)(=O)CCCOC
InChIInChI=1S/C9H17NO3S/c1-3-9(5-6-10)14(11,12)8-4-7-13-2/h9H,3-5,7-8H2,1-2H3
InChIKeyUGFWIMOONMWCKN-UHFFFAOYSA-N
MW219.31 g/mol
LogP1.13
Rot. Bonds7

About 3-(3-methoxypropylsulfonyl)pentanenitrile

3-(3-methoxypropylsulfonyl)pentanenitrile (PubChem CID 64692052) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 3-(3-methoxypropylsulfonyl)pentanenitrile.

Molecular Properties

Compound Name3-(3-methoxypropylsulfonyl)pentanenitrile
PubChem CID64692052
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Name3-(3-methoxypropylsulfonyl)pentanenitrile
SMILESCCC(CC#N)S(=O)(=O)CCCOC
InChIInChI=1S/C9H17NO3S/c1-3-9(5-6-10)14(11,12)8-4-7-13-2/h9H,3-5,7-8H2,1-2H3
InChIKeyUGFWIMOONMWCKN-UHFFFAOYSA-N
XLogP1.13
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
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 3-(3-methoxypropylsulfonyl)pentanenitrile?
The IUPAC name of 3-(3-methoxypropylsulfonyl)pentanenitrile (CID 64692052) is 3-(3-methoxypropylsulfonyl)pentanenitrile.
What is the SMILES notation for 3-(3-methoxypropylsulfonyl)pentanenitrile?
The canonical SMILES for 3-(3-methoxypropylsulfonyl)pentanenitrile is CCC(CC#N)S(=O)(=O)CCCOC.
What is the InChIKey of 3-(3-methoxypropylsulfonyl)pentanenitrile?
The InChIKey is UGFWIMOONMWCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-3-9(5-6-10)14(11,12)8-4-7-13-2/h9H,3-5,7-8H2,1-2H3.
What are the key properties of 3-(3-methoxypropylsulfonyl)pentanenitrile?
3-(3-methoxypropylsulfonyl)pentanenitrile has a molecular weight of 219.31 g/mol, XLogP of 1.13, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropylsulfonyl)pentanenitrile is sourced from PubChem (CID 64692052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).