3-(methoxymethylsulfanyl)propanenitrile

C5H9NOS — CID 82531419

IUPAC3-(methoxymethylsulfanyl)propanenitrile
SMILESCOCSCCC#N
InChIInChI=1S/C5H9NOS/c1-7-5-8-4-2-3-6/h2,4-5H2,1H3
InChIKeyBBRMQFXXAIWTKM-UHFFFAOYSA-N
MW131.20 g/mol
LogP1.24
Rot. Bonds4

About 3-(methoxymethylsulfanyl)propanenitrile

3-(methoxymethylsulfanyl)propanenitrile (PubChem CID 82531419) has the molecular formula C5H9NOS and a molecular weight of 131.20 g/mol. Its IUPAC name is 3-(methoxymethylsulfanyl)propanenitrile.

Molecular Properties

Compound Name3-(methoxymethylsulfanyl)propanenitrile
PubChem CID82531419
Molecular FormulaC5H9NOS
Molecular Weight131.20 g/mol
Exact Mass131.04
IUPAC Name3-(methoxymethylsulfanyl)propanenitrile
SMILESCOCSCCC#N
InChIInChI=1S/C5H9NOS/c1-7-5-8-4-2-3-6/h2,4-5H2,1H3
InChIKeyBBRMQFXXAIWTKM-UHFFFAOYSA-N
XLogP1.24
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.20
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethane;3-ethylsulfanylpropanenitrile
CID 142187539
3-methoxypropanenitrile
CID 161061289
2-(2-cyanoethylsulfanyl)-N-(2-methoxyethyl)acetamide
CID 82181436
3-(2-cyanoethylsulfanyl)propanenitrile;thiourea
CID 161135172
ethane;3-methoxypropanenitrile
CID 142187534
3-dimethoxyphosphorylsulfanylpropanenitrile
CID 23553412
2-(2-methoxyethylsulfanyl)acetonitrile
CID 43446113
3-methylperoxypropanenitrile
CID 22946466
2-cyanoethylsulfanyl(methyl)mercury
CID 165357921
3-(2-cyanoethylsulfanyl)propanoic acid
CID 20525116
2-methylpropyl 2-(2-cyanoethylsulfanyl)acetate
CID 82531441
2-methoxyethyl 2-(3-cyanopropylsulfanyl)acetate
CID 82531279

Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethylsulfanyl)propanenitrile?
The IUPAC name of 3-(methoxymethylsulfanyl)propanenitrile (CID 82531419) is 3-(methoxymethylsulfanyl)propanenitrile.
What is the SMILES notation for 3-(methoxymethylsulfanyl)propanenitrile?
The canonical SMILES for 3-(methoxymethylsulfanyl)propanenitrile is COCSCCC#N.
What is the InChIKey of 3-(methoxymethylsulfanyl)propanenitrile?
The InChIKey is BBRMQFXXAIWTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NOS/c1-7-5-8-4-2-3-6/h2,4-5H2,1H3.
What are the key properties of 3-(methoxymethylsulfanyl)propanenitrile?
3-(methoxymethylsulfanyl)propanenitrile has a molecular weight of 131.20 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethylsulfanyl)propanenitrile is sourced from PubChem (CID 82531419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).