2-[[(E)-hex-4-enoxy]methyl]thiirane

C9H16OS — CID 134880989

IUPAC2-[[(E)-hex-4-enoxy]methyl]thiirane
SMILESC/C=C/CCCOCC1CS1
InChIInChI=1S/C9H16OS/c1-2-3-4-5-6-10-7-9-8-11-9/h2-3,9H,4-8H2,1H3/b3-2+
InChIKeyVTUHJKMOJHWQPK-NSCUHMNNSA-N
MW172.29 g/mol
LogP2.47
Rot. Bonds6

About 2-[[(E)-hex-4-enoxy]methyl]thiirane

2-[[(E)-hex-4-enoxy]methyl]thiirane (PubChem CID 134880989) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 2-[[(E)-hex-4-enoxy]methyl]thiirane.

Molecular Properties

Compound Name2-[[(E)-hex-4-enoxy]methyl]thiirane
PubChem CID134880989
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name2-[[(E)-hex-4-enoxy]methyl]thiirane
SMILESC/C=C/CCCOCC1CS1
InChIInChI=1S/C9H16OS/c1-2-3-4-5-6-10-7-9-8-11-9/h2-3,9H,4-8H2,1H3/b3-2+
InChIKeyVTUHJKMOJHWQPK-NSCUHMNNSA-N
XLogP2.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 52.47
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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Related Compounds

2-(Pent-4-enoxymethyl)thiirane
CID 10057781
6-Ethoxyhex-2-ene-1-thiol
CID 53677446
1-Hex-3-enoxy-1-methylsulfanylhex-3-ene
CID 54121805
2-[(E)-5-methylsulfanylpent-3-enyl]oxirane
CID 58906818
2-(5-Methylsulfanylpent-3-enyl)oxirane
CID 72458954
(E)-6-ethoxyhex-2-ene-1-thiol
CID 88600671
(Z)-1-[(Z)-hex-3-enoxy]-1-methylsulfanylhex-3-ene
CID 88671928
7-(Methylsulfanylmethoxy)hept-3-ene
CID 123999516
5-(2-Methylsulfanylethoxy)pent-1-ene
CID 104863826

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-hex-4-enoxy]methyl]thiirane?
The IUPAC name of 2-[[(E)-hex-4-enoxy]methyl]thiirane (CID 134880989) is 2-[[(E)-hex-4-enoxy]methyl]thiirane.
What is the SMILES notation for 2-[[(E)-hex-4-enoxy]methyl]thiirane?
The canonical SMILES for 2-[[(E)-hex-4-enoxy]methyl]thiirane is C/C=C/CCCOCC1CS1.
What is the InChIKey of 2-[[(E)-hex-4-enoxy]methyl]thiirane?
The InChIKey is VTUHJKMOJHWQPK-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H16OS/c1-2-3-4-5-6-10-7-9-8-11-9/h2-3,9H,4-8H2,1H3/b3-2+.
What are the key properties of 2-[[(E)-hex-4-enoxy]methyl]thiirane?
2-[[(E)-hex-4-enoxy]methyl]thiirane has a molecular weight of 172.29 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-hex-4-enoxy]methyl]thiirane is sourced from PubChem (CID 134880989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).