2-[[(Z)-but-2-enoxy]methyl]thiirane

C7H12OS — CID 134896327

IUPAC2-[[(Z)-but-2-enoxy]methyl]thiirane
SMILESC/C=C\COCC1CS1
InChIInChI=1S/C7H12OS/c1-2-3-4-8-5-7-6-9-7/h2-3,7H,4-6H2,1H3/b3-2-
InChIKeyPGNAONQVYBAFQF-IHWYPQMZSA-N
MW144.24 g/mol
LogP1.69
Rot. Bonds4

About 2-[[(Z)-but-2-enoxy]methyl]thiirane

2-[[(Z)-but-2-enoxy]methyl]thiirane (PubChem CID 134896327) has the molecular formula C7H12OS and a molecular weight of 144.24 g/mol. Its IUPAC name is 2-[[(Z)-but-2-enoxy]methyl]thiirane.

Molecular Properties

Compound Name2-[[(Z)-but-2-enoxy]methyl]thiirane
PubChem CID134896327
Molecular FormulaC7H12OS
Molecular Weight144.24 g/mol
Exact Mass144.06
IUPAC Name2-[[(Z)-but-2-enoxy]methyl]thiirane
SMILESC/C=C\COCC1CS1
InChIInChI=1S/C7H12OS/c1-2-3-4-8-5-7-6-9-7/h2-3,7H,4-6H2,1H3/b3-2-
InChIKeyPGNAONQVYBAFQF-IHWYPQMZSA-N
XLogP1.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.24
LogP ≤ 51.69
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-but-2-enoxy]methyl]thiirane?
The IUPAC name of 2-[[(Z)-but-2-enoxy]methyl]thiirane (CID 134896327) is 2-[[(Z)-but-2-enoxy]methyl]thiirane.
What is the SMILES notation for 2-[[(Z)-but-2-enoxy]methyl]thiirane?
The canonical SMILES for 2-[[(Z)-but-2-enoxy]methyl]thiirane is C/C=C\COCC1CS1.
What is the InChIKey of 2-[[(Z)-but-2-enoxy]methyl]thiirane?
The InChIKey is PGNAONQVYBAFQF-IHWYPQMZSA-N. The full InChI is InChI=1S/C7H12OS/c1-2-3-4-8-5-7-6-9-7/h2-3,7H,4-6H2,1H3/b3-2-.
What are the key properties of 2-[[(Z)-but-2-enoxy]methyl]thiirane?
2-[[(Z)-but-2-enoxy]methyl]thiirane has a molecular weight of 144.24 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-but-2-enoxy]methyl]thiirane is sourced from PubChem (CID 134896327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).