2-(3-ethenoxypropyl)thiirane 1-oxide

C7H12O2S — CID 176604281

IUPAC2-(3-ethenoxypropyl)thiirane 1-oxide
SMILESC=COCCCC1CS1=O
InChIInChI=1S/C7H12O2S/c1-2-9-5-3-4-7-6-10(7)8/h2,7H,1,3-6H2
InChIKeyOJAPTIBQWMMNSQ-UHFFFAOYSA-N
MW160.24 g/mol
LogP1.06
Rot. Bonds5

About 2-(3-ethenoxypropyl)thiirane 1-oxide

2-(3-ethenoxypropyl)thiirane 1-oxide (PubChem CID 176604281) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is 2-(3-ethenoxypropyl)thiirane 1-oxide.

Molecular Properties

Compound Name2-(3-ethenoxypropyl)thiirane 1-oxide
PubChem CID176604281
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC Name2-(3-ethenoxypropyl)thiirane 1-oxide
SMILESC=COCCCC1CS1=O
InChIInChI=1S/C7H12O2S/c1-2-9-5-3-4-7-6-10(7)8/h2,7H,1,3-6H2
InChIKeyOJAPTIBQWMMNSQ-UHFFFAOYSA-N
XLogP1.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-(2-Ethenoxyethyl)thiirane 1,1-dioxide
CID 176603196
2-(3-Ethenoxypropyl)thiirane 1,1-dioxide
CID 176603438
2-(Ethenoxymethyl)thiirane 1-oxide
CID 176603612
2-(2-Ethenoxyethyl)-2-methylthiirane 1-oxide
CID 176603787
2-(Ethenoxymethyl)thiolane 1-oxide
CID 176604367
2-(Ethenoxymethyl)-2-ethylthiirane 1-oxide
CID 176604523
2-[3-[(E)-prop-1-enoxy]propyl]thiirane 1-oxide
CID 176604623
2-(3-Ethenoxypropyl)thiirane
CID 176604917
2-(2-Ethenoxyethyl)thiirane 1-oxide
CID 176605056

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethenoxypropyl)thiirane 1-oxide?
The IUPAC name of 2-(3-ethenoxypropyl)thiirane 1-oxide (CID 176604281) is 2-(3-ethenoxypropyl)thiirane 1-oxide.
What is the SMILES notation for 2-(3-ethenoxypropyl)thiirane 1-oxide?
The canonical SMILES for 2-(3-ethenoxypropyl)thiirane 1-oxide is C=COCCCC1CS1=O.
What is the InChIKey of 2-(3-ethenoxypropyl)thiirane 1-oxide?
The InChIKey is OJAPTIBQWMMNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S/c1-2-9-5-3-4-7-6-10(7)8/h2,7H,1,3-6H2.
What are the key properties of 2-(3-ethenoxypropyl)thiirane 1-oxide?
2-(3-ethenoxypropyl)thiirane 1-oxide has a molecular weight of 160.24 g/mol, XLogP of 1.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethenoxypropyl)thiirane 1-oxide is sourced from PubChem (CID 176604281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).