2-(2-propoxyethylsulfanyl)buta-1,3-diene

C9H16OS — CID 89189946

IUPAC2-(2-propoxyethylsulfanyl)buta-1,3-diene
SMILESC=CC(=C)SCCOCCC
InChIInChI=1S/C9H16OS/c1-4-6-10-7-8-11-9(3)5-2/h5H,2-4,6-8H2,1H3
InChIKeyDYXBZFLISRCVDI-UHFFFAOYSA-N
MW172.29 g/mol
LogP2.85
Rot. Bonds7

About 2-(2-propoxyethylsulfanyl)buta-1,3-diene

2-(2-propoxyethylsulfanyl)buta-1,3-diene (PubChem CID 89189946) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 2-(2-propoxyethylsulfanyl)buta-1,3-diene.

Molecular Properties

Compound Name2-(2-propoxyethylsulfanyl)buta-1,3-diene
PubChem CID89189946
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name2-(2-propoxyethylsulfanyl)buta-1,3-diene
SMILESC=CC(=C)SCCOCCC
InChIInChI=1S/C9H16OS/c1-4-6-10-7-8-11-9(3)5-2/h5H,2-4,6-8H2,1H3
InChIKeyDYXBZFLISRCVDI-UHFFFAOYSA-N
XLogP2.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-propoxyethylsulfanyl)buta-1,3-diene?
The IUPAC name of 2-(2-propoxyethylsulfanyl)buta-1,3-diene (CID 89189946) is 2-(2-propoxyethylsulfanyl)buta-1,3-diene.
What is the SMILES notation for 2-(2-propoxyethylsulfanyl)buta-1,3-diene?
The canonical SMILES for 2-(2-propoxyethylsulfanyl)buta-1,3-diene is C=CC(=C)SCCOCCC.
What is the InChIKey of 2-(2-propoxyethylsulfanyl)buta-1,3-diene?
The InChIKey is DYXBZFLISRCVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c1-4-6-10-7-8-11-9(3)5-2/h5H,2-4,6-8H2,1H3.
What are the key properties of 2-(2-propoxyethylsulfanyl)buta-1,3-diene?
2-(2-propoxyethylsulfanyl)buta-1,3-diene has a molecular weight of 172.29 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propoxyethylsulfanyl)buta-1,3-diene is sourced from PubChem (CID 89189946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).