2-(3-ethenoxypropyl)thiirane 1,1-dioxide

C7H12O3S — CID 176603438

IUPAC2-(3-ethenoxypropyl)thiirane 1,1-dioxide
SMILESC=COCCCC1CS1(=O)=O
InChIInChI=1S/C7H12O3S/c1-2-10-5-3-4-7-6-11(7,8)9/h2,7H,1,3-6H2
InChIKeyHNGJAWUGWDUEMH-UHFFFAOYSA-N
MW176.24 g/mol
LogP0.72
Rot. Bonds5

About 2-(3-ethenoxypropyl)thiirane 1,1-dioxide

2-(3-ethenoxypropyl)thiirane 1,1-dioxide (PubChem CID 176603438) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is 2-(3-ethenoxypropyl)thiirane 1,1-dioxide.

Molecular Properties

Compound Name2-(3-ethenoxypropyl)thiirane 1,1-dioxide
PubChem CID176603438
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Name2-(3-ethenoxypropyl)thiirane 1,1-dioxide
SMILESC=COCCCC1CS1(=O)=O
InChIInChI=1S/C7H12O3S/c1-2-10-5-3-4-7-6-11(7,8)9/h2,7H,1,3-6H2
InChIKeyHNGJAWUGWDUEMH-UHFFFAOYSA-N
XLogP0.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(ethenoxymethyl)thiirane 1,1-dioxide
CID 176603680
1,9-bis(ethenoxy)nonane
CID 21044784
1,16-bis(ethenoxy)hexadecane
CID 19877850
2-[3-(cyclopentylidenemethoxy)propyl]-1,4-dithiane 1,1,4,4-tetraoxide
CID 176604374
1-(3-ethenoxypropyl)-3-methylcyclopentane
CID 89364785
2-(3-ethenoxypropyl)-1,4-dithiane
CID 176603259
3-(3-ethenoxypropyl)oxane
CID 176603417
1,4-bis(ethenoxy)butane;butane
CID 158192522
1-ethenoxy-3-methoxypropane
CID 22058891
2-(2-ethenoxyethyl)oxirane
CID 54536432
1-ethenoxybutane;hydrate
CID 174447139
(E)-but-2-enedioic acid;1-ethenoxybutane
CID 18004020

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethenoxypropyl)thiirane 1,1-dioxide?
The IUPAC name of 2-(3-ethenoxypropyl)thiirane 1,1-dioxide (CID 176603438) is 2-(3-ethenoxypropyl)thiirane 1,1-dioxide.
What is the SMILES notation for 2-(3-ethenoxypropyl)thiirane 1,1-dioxide?
The canonical SMILES for 2-(3-ethenoxypropyl)thiirane 1,1-dioxide is C=COCCCC1CS1(=O)=O.
What is the InChIKey of 2-(3-ethenoxypropyl)thiirane 1,1-dioxide?
The InChIKey is HNGJAWUGWDUEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c1-2-10-5-3-4-7-6-11(7,8)9/h2,7H,1,3-6H2.
What are the key properties of 2-(3-ethenoxypropyl)thiirane 1,1-dioxide?
2-(3-ethenoxypropyl)thiirane 1,1-dioxide has a molecular weight of 176.24 g/mol, XLogP of 0.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethenoxypropyl)thiirane 1,1-dioxide is sourced from PubChem (CID 176603438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).