4-(2-methoxyethylsulfanyl)butanenitrile

C7H13NOS — CID 43446112

IUPAC4-(2-methoxyethylsulfanyl)butanenitrile
SMILESCOCCSCCCC#N
InChIInChI=1S/C7H13NOS/c1-9-5-7-10-6-3-2-4-8/h2-3,5-7H2,1H3
InChIKeyYCOKEPTWNZINSQ-UHFFFAOYSA-N
MW159.25 g/mol
LogP1.67
Rot. Bonds6

About 4-(2-methoxyethylsulfanyl)butanenitrile

4-(2-methoxyethylsulfanyl)butanenitrile (PubChem CID 43446112) has the molecular formula C7H13NOS and a molecular weight of 159.25 g/mol. Its IUPAC name is 4-(2-methoxyethylsulfanyl)butanenitrile.

Molecular Properties

Compound Name4-(2-methoxyethylsulfanyl)butanenitrile
PubChem CID43446112
Molecular FormulaC7H13NOS
Molecular Weight159.25 g/mol
Exact Mass159.07
IUPAC Name4-(2-methoxyethylsulfanyl)butanenitrile
SMILESCOCCSCCCC#N
InChIInChI=1S/C7H13NOS/c1-9-5-7-10-6-3-2-4-8/h2-3,5-7H2,1H3
InChIKeyYCOKEPTWNZINSQ-UHFFFAOYSA-N
XLogP1.67
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.25
LogP ≤ 51.67
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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Related Compounds

3-{[2-(2-Cyanoethoxy)ethyl]sulfanyl}propanenitrile
CID 220035
4-(2-Hydroxyethylsulfanyl)butanenitrile
CID 43393650
O-ethyl 2-cyanoethylsulfanylmethanethioate
CID 175182794
O-ethyl [(1R)-1-cyanobutyl]sulfanylmethanethioate
CID 134989119
2-(1-Ethoxyethylsulfanyl)propanenitrile
CID 15697611
2-(1-Ethoxyethylsulfanyl)butanenitrile
CID 15697612
2-(1-Ethoxyethylsulfanyl)-2-methylpropanenitrile
CID 15697613
(2S)-2-[(1R)-1-ethoxyethyl]sulfanylbutanenitrile
CID 76764382
(2S)-2-[(1R)-1-ethoxyethyl]sulfanylpropanenitrile
CID 76764411
O-ethyl [(2R)-4-cyanobutan-2-yl]sulfanylmethanethioate
CID 11564682
O-ethyl [(2S)-4-cyanobutan-2-yl]sulfanylmethanethioate
CID 11608130
2-(1-Hydroxyethylsulfanyl)butanenitrile
CID 19078194

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethylsulfanyl)butanenitrile?
The IUPAC name of 4-(2-methoxyethylsulfanyl)butanenitrile (CID 43446112) is 4-(2-methoxyethylsulfanyl)butanenitrile.
What is the SMILES notation for 4-(2-methoxyethylsulfanyl)butanenitrile?
The canonical SMILES for 4-(2-methoxyethylsulfanyl)butanenitrile is COCCSCCCC#N.
What is the InChIKey of 4-(2-methoxyethylsulfanyl)butanenitrile?
The InChIKey is YCOKEPTWNZINSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NOS/c1-9-5-7-10-6-3-2-4-8/h2-3,5-7H2,1H3.
What are the key properties of 4-(2-methoxyethylsulfanyl)butanenitrile?
4-(2-methoxyethylsulfanyl)butanenitrile has a molecular weight of 159.25 g/mol, XLogP of 1.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethylsulfanyl)butanenitrile is sourced from PubChem (CID 43446112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).