2-[3-[(E)-prop-1-enoxy]propyl]thiirane 1,1-dioxide

C8H14O3S — CID 176602968

IUPAC2-[3-[(E)-prop-1-enoxy]propyl]thiirane 1,1-dioxide
SMILESC/C=C/OCCCC1CS1(=O)=O
InChIInChI=1S/C8H14O3S/c1-2-5-11-6-3-4-8-7-12(8,9)10/h2,5,8H,3-4,6-7H2,1H3/b5-2+
InChIKeyOEKQSRCTEKMTOO-GORDUTHDSA-N
MW190.26 g/mol
LogP1.11
Rot. Bonds5

About 2-[3-[(E)-prop-1-enoxy]propyl]thiirane 1,1-dioxide

2-[3-[(E)-prop-1-enoxy]propyl]thiirane 1,1-dioxide (PubChem CID 176602968) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is 2-[3-[(E)-prop-1-enoxy]propyl]thiirane 1,1-dioxide.

Molecular Properties

Compound Name2-[3-[(E)-prop-1-enoxy]propyl]thiirane 1,1-dioxide
PubChem CID176602968
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Name2-[3-[(E)-prop-1-enoxy]propyl]thiirane 1,1-dioxide
SMILESC/C=C/OCCCC1CS1(=O)=O
InChIInChI=1S/C8H14O3S/c1-2-5-11-6-3-4-8-7-12(8,9)10/h2,5,8H,3-4,6-7H2,1H3/b5-2+
InChIKeyOEKQSRCTEKMTOO-GORDUTHDSA-N
XLogP1.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 51.11
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-[2-(2-Methylprop-1-enoxy)ethyl]thiirane 1,1-dioxide
CID 176603229
2-[2-[(E)-prop-1-enoxy]ethyl]thiirane 1,1-dioxide
CID 176603312
2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiirane 1,1-dioxide
CID 176603319
2-[[(E)-prop-1-enoxy]methyl]thiolane 1,1-dioxide
CID 176603350
2-(3-Ethenoxypropyl)thiirane 1,1-dioxide
CID 176603438
2-ethyl-2-[[(E)-prop-1-enoxy]methyl]thiirane 1,1-dioxide
CID 176603548
2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]thiirane 1-oxide
CID 176603552
2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiirane 1,1-dioxide
CID 176603758
2-[3-(2-Methylprop-1-enoxy)propyl]thiirane 1,1-dioxide
CID 176604117
2-[[(E)-prop-1-enoxy]methyl]thiirane 1,1-dioxide
CID 176604492
2-[2-[(E)-prop-1-enoxy]ethyl]thiirane 1-oxide
CID 176604585
2-[3-[(E)-prop-1-enoxy]propyl]thiirane 1-oxide
CID 176604623

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-prop-1-enoxy]propyl]thiirane 1,1-dioxide?
The IUPAC name of 2-[3-[(E)-prop-1-enoxy]propyl]thiirane 1,1-dioxide (CID 176602968) is 2-[3-[(E)-prop-1-enoxy]propyl]thiirane 1,1-dioxide.
What is the SMILES notation for 2-[3-[(E)-prop-1-enoxy]propyl]thiirane 1,1-dioxide?
The canonical SMILES for 2-[3-[(E)-prop-1-enoxy]propyl]thiirane 1,1-dioxide is C/C=C/OCCCC1CS1(=O)=O.
What is the InChIKey of 2-[3-[(E)-prop-1-enoxy]propyl]thiirane 1,1-dioxide?
The InChIKey is OEKQSRCTEKMTOO-GORDUTHDSA-N. The full InChI is InChI=1S/C8H14O3S/c1-2-5-11-6-3-4-8-7-12(8,9)10/h2,5,8H,3-4,6-7H2,1H3/b5-2+.
What are the key properties of 2-[3-[(E)-prop-1-enoxy]propyl]thiirane 1,1-dioxide?
2-[3-[(E)-prop-1-enoxy]propyl]thiirane 1,1-dioxide has a molecular weight of 190.26 g/mol, XLogP of 1.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-prop-1-enoxy]propyl]thiirane 1,1-dioxide is sourced from PubChem (CID 176602968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).