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

C9H16O3S — CID 176604117

IUPAC2-[3-(2-methylprop-1-enoxy)propyl]thiirane 1,1-dioxide
SMILESCC(C)=COCCCC1CS1(=O)=O
InChIInChI=1S/C9H16O3S/c1-8(2)6-12-5-3-4-9-7-13(9,10)11/h6,9H,3-5,7H2,1-2H3
InChIKeyGNWQHRXXSNBIAO-UHFFFAOYSA-N
MW204.29 g/mol
LogP1.50
Rot. Bonds5

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

2-[3-(2-methylprop-1-enoxy)propyl]thiirane 1,1-dioxide (PubChem CID 176604117) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is 2-[3-(2-methylprop-1-enoxy)propyl]thiirane 1,1-dioxide.

Molecular Properties

Compound Name2-[3-(2-methylprop-1-enoxy)propyl]thiirane 1,1-dioxide
PubChem CID176604117
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name2-[3-(2-methylprop-1-enoxy)propyl]thiirane 1,1-dioxide
SMILESCC(C)=COCCCC1CS1(=O)=O
InChIInChI=1S/C9H16O3S/c1-8(2)6-12-5-3-4-9-7-13(9,10)11/h6,9H,3-5,7H2,1-2H3
InChIKeyGNWQHRXXSNBIAO-UHFFFAOYSA-N
XLogP1.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.50
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

3-[3-(2-Methylprop-1-enoxy)propyl]thietane 1,1-dioxide
CID 176602924
2-[2-(Cyclopentylidenemethoxy)ethyl]-2-methylthiirane 1,1-dioxide
CID 176602931
2-[3-[(E)-prop-1-enoxy]propyl]thiirane 1,1-dioxide
CID 176602968
2-[2-(Cyclopentylidenemethoxy)ethyl]thiirane 1,1-dioxide
CID 176603082
2-Ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiirane 1,1-dioxide
CID 176603163
2-[2-(2-Methylprop-1-enoxy)ethyl]thiirane 1,1-dioxide
CID 176603229
2-[3-(2-Methylprop-1-enoxy)propyl]thiirane
CID 176603285
2-(2-Methylprop-1-enoxymethyl)thiolane 1,1-dioxide
CID 176603340
2-[2-(2-Methylprop-1-enoxy)ethyl]thiirane 1-oxide
CID 176603354
2-Methyl-2-[2-(2-methylprop-1-enoxy)ethyl]thiirane 1-oxide
CID 176603493
2-[3-(Cyclohexylidenemethoxy)propyl]thiirane 1,1-dioxide
CID 176603496
2-ethyl-2-[[(E)-prop-1-enoxy]methyl]thiirane 1,1-dioxide
CID 176603548

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methylprop-1-enoxy)propyl]thiirane 1,1-dioxide?
The IUPAC name of 2-[3-(2-methylprop-1-enoxy)propyl]thiirane 1,1-dioxide (CID 176604117) is 2-[3-(2-methylprop-1-enoxy)propyl]thiirane 1,1-dioxide.
What is the SMILES notation for 2-[3-(2-methylprop-1-enoxy)propyl]thiirane 1,1-dioxide?
The canonical SMILES for 2-[3-(2-methylprop-1-enoxy)propyl]thiirane 1,1-dioxide is CC(C)=COCCCC1CS1(=O)=O.
What is the InChIKey of 2-[3-(2-methylprop-1-enoxy)propyl]thiirane 1,1-dioxide?
The InChIKey is GNWQHRXXSNBIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-8(2)6-12-5-3-4-9-7-13(9,10)11/h6,9H,3-5,7H2,1-2H3.
What are the key properties of 2-[3-(2-methylprop-1-enoxy)propyl]thiirane 1,1-dioxide?
2-[3-(2-methylprop-1-enoxy)propyl]thiirane 1,1-dioxide has a molecular weight of 204.29 g/mol, XLogP of 1.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylprop-1-enoxy)propyl]thiirane 1,1-dioxide is sourced from PubChem (CID 176604117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).