2-(3-methoxypropylsulfanyl)butanenitrile

C8H15NOS — CID 63855731

IUPAC2-(3-methoxypropylsulfanyl)butanenitrile
SMILESCCC(C#N)SCCCOC
InChIInChI=1S/C8H15NOS/c1-3-8(7-9)11-6-4-5-10-2/h8H,3-6H2,1-2H3
InChIKeyHQQVSIQXWDFXFM-UHFFFAOYSA-N
MW173.28 g/mol
LogP2.06
Rot. Bonds6

About 2-(3-methoxypropylsulfanyl)butanenitrile

2-(3-methoxypropylsulfanyl)butanenitrile (PubChem CID 63855731) has the molecular formula C8H15NOS and a molecular weight of 173.28 g/mol. Its IUPAC name is 2-(3-methoxypropylsulfanyl)butanenitrile.

Molecular Properties

Compound Name2-(3-methoxypropylsulfanyl)butanenitrile
PubChem CID63855731
Molecular FormulaC8H15NOS
Molecular Weight173.28 g/mol
Exact Mass173.09
IUPAC Name2-(3-methoxypropylsulfanyl)butanenitrile
SMILESCCC(C#N)SCCCOC
InChIInChI=1S/C8H15NOS/c1-3-8(7-9)11-6-4-5-10-2/h8H,3-6H2,1-2H3
InChIKeyHQQVSIQXWDFXFM-UHFFFAOYSA-N
XLogP2.06
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.28
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-(3-methoxypropylsulfanyl)butanenitrile?
The IUPAC name of 2-(3-methoxypropylsulfanyl)butanenitrile (CID 63855731) is 2-(3-methoxypropylsulfanyl)butanenitrile.
What is the SMILES notation for 2-(3-methoxypropylsulfanyl)butanenitrile?
The canonical SMILES for 2-(3-methoxypropylsulfanyl)butanenitrile is CCC(C#N)SCCCOC.
What is the InChIKey of 2-(3-methoxypropylsulfanyl)butanenitrile?
The InChIKey is HQQVSIQXWDFXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NOS/c1-3-8(7-9)11-6-4-5-10-2/h8H,3-6H2,1-2H3.
What are the key properties of 2-(3-methoxypropylsulfanyl)butanenitrile?
2-(3-methoxypropylsulfanyl)butanenitrile has a molecular weight of 173.28 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropylsulfanyl)butanenitrile is sourced from PubChem (CID 63855731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).