1-(2-prop-2-enoxyethylsulfanyl)butane

C9H18OS — CID 3345907

IUPAC1-(2-prop-2-enoxyethylsulfanyl)butane
SMILESC=CCOCCSCCCC
InChIInChI=1S/C9H18OS/c1-3-5-8-11-9-7-10-6-4-2/h4H,2-3,5-9H2,1H3
InChIKeyQYOLHNILSUIJJB-UHFFFAOYSA-N
MW174.31 g/mol
LogP2.72
Rot. Bonds8

About 1-(2-prop-2-enoxyethylsulfanyl)butane

1-(2-prop-2-enoxyethylsulfanyl)butane (PubChem CID 3345907) has the molecular formula C9H18OS and a molecular weight of 174.31 g/mol. Its IUPAC name is 1-(2-prop-2-enoxyethylsulfanyl)butane.

Molecular Properties

Compound Name1-(2-prop-2-enoxyethylsulfanyl)butane
PubChem CID3345907
Molecular FormulaC9H18OS
Molecular Weight174.31 g/mol
Exact Mass174.11
IUPAC Name1-(2-prop-2-enoxyethylsulfanyl)butane
SMILESC=CCOCCSCCCC
InChIInChI=1S/C9H18OS/c1-3-5-8-11-9-7-10-6-4-2/h4H,2-3,5-9H2,1H3
InChIKeyQYOLHNILSUIJJB-UHFFFAOYSA-N
XLogP2.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-prop-2-enoxyethylsulfanyl)butane?
The IUPAC name of 1-(2-prop-2-enoxyethylsulfanyl)butane (CID 3345907) is 1-(2-prop-2-enoxyethylsulfanyl)butane.
What is the SMILES notation for 1-(2-prop-2-enoxyethylsulfanyl)butane?
The canonical SMILES for 1-(2-prop-2-enoxyethylsulfanyl)butane is C=CCOCCSCCCC.
What is the InChIKey of 1-(2-prop-2-enoxyethylsulfanyl)butane?
The InChIKey is QYOLHNILSUIJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18OS/c1-3-5-8-11-9-7-10-6-4-2/h4H,2-3,5-9H2,1H3.
What are the key properties of 1-(2-prop-2-enoxyethylsulfanyl)butane?
1-(2-prop-2-enoxyethylsulfanyl)butane has a molecular weight of 174.31 g/mol, XLogP of 2.72, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-prop-2-enoxyethylsulfanyl)butane is sourced from PubChem (CID 3345907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).