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

C10H18O3S — CID 176603319

IUPAC2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiirane 1,1-dioxide
SMILESC/C=C/OCCCC1(CC)CS1(=O)=O
InChIInChI=1S/C10H18O3S/c1-3-7-13-8-5-6-10(4-2)9-14(10,11)12/h3,7H,4-6,8-9H2,1-2H3/b7-3+
InChIKeyYUZFLKINLXDHFT-XVNBXDOJSA-N
MW218.32 g/mol
LogP1.89
Rot. Bonds6

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

2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiirane 1,1-dioxide (PubChem CID 176603319) has the molecular formula C10H18O3S and a molecular weight of 218.32 g/mol. Its IUPAC name is 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiirane 1,1-dioxide.

Molecular Properties

Compound Name2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiirane 1,1-dioxide
PubChem CID176603319
Molecular FormulaC10H18O3S
Molecular Weight218.32 g/mol
Exact Mass218.10
IUPAC Name2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiirane 1,1-dioxide
SMILESC/C=C/OCCCC1(CC)CS1(=O)=O
InChIInChI=1S/C10H18O3S/c1-3-7-13-8-5-6-10(4-2)9-14(10,11)12/h3,7H,4-6,8-9H2,1-2H3/b7-3+
InChIKeyYUZFLKINLXDHFT-XVNBXDOJSA-N
XLogP1.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 51.89
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-[3-[(E)-prop-1-enoxy]propyl]thiirane 1,1-dioxide
CID 176602968
3-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide
CID 176603078
2-Ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiirane 1,1-dioxide
CID 176603163
2-[3-(Cyclopentylidenemethoxy)propyl]-2-ethylthiirane 1,1-dioxide
CID 176603183
4-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide
CID 176603206
2-ethyl-2-[[(E)-prop-1-enoxy]methyl]thiane 1,1-dioxide
CID 176603372
4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide
CID 176603454
2-ethyl-2-[[(E)-prop-1-enoxy]methyl]thiirane 1,1-dioxide
CID 176603548
3-[2-[(E)-prop-1-enoxy]ethyl]thiane 1-oxide
CID 176603665
2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]thiane 1,1-dioxide
CID 176603764
3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thietane 1-oxide
CID 176603939
4-[3-[(E)-prop-1-enoxy]propyl]thiane 1-oxide
CID 176603971

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiirane 1,1-dioxide?
The IUPAC name of 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiirane 1,1-dioxide (CID 176603319) is 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiirane 1,1-dioxide.
What is the SMILES notation for 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiirane 1,1-dioxide?
The canonical SMILES for 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiirane 1,1-dioxide is C/C=C/OCCCC1(CC)CS1(=O)=O.
What is the InChIKey of 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiirane 1,1-dioxide?
The InChIKey is YUZFLKINLXDHFT-XVNBXDOJSA-N. The full InChI is InChI=1S/C10H18O3S/c1-3-7-13-8-5-6-10(4-2)9-14(10,11)12/h3,7H,4-6,8-9H2,1-2H3/b7-3+.
What are the key properties of 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiirane 1,1-dioxide?
2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiirane 1,1-dioxide has a molecular weight of 218.32 g/mol, XLogP of 1.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiirane 1,1-dioxide is sourced from PubChem (CID 176603319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).