2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiirane

C7H12OS — CID 176604027

IUPAC2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiirane
SMILESC/C=C/OCC1(C)CS1
InChIInChI=1S/C7H12OS/c1-3-4-8-5-7(2)6-9-7/h3-4H,5-6H2,1-2H3/b4-3+
InChIKeyKXSPZHRRDOAFST-ONEGZZNKSA-N
MW144.24 g/mol
LogP2.04
Rot. Bonds3

About 2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiirane

2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiirane (PubChem CID 176604027) has the molecular formula C7H12OS and a molecular weight of 144.24 g/mol. Its IUPAC name is 2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiirane.

Molecular Properties

Compound Name2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiirane
PubChem CID176604027
Molecular FormulaC7H12OS
Molecular Weight144.24 g/mol
Exact Mass144.06
IUPAC Name2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiirane
SMILESC/C=C/OCC1(C)CS1
InChIInChI=1S/C7H12OS/c1-3-4-8-5-7(2)6-9-7/h3-4H,5-6H2,1-2H3/b4-3+
InChIKeyKXSPZHRRDOAFST-ONEGZZNKSA-N
XLogP2.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.24
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1E,3Z)-1-methoxy-4-methylsulfanylbuta-1,3-diene
CID 102331103
Ethoxyvinylthiirane
CID 129793083
2-(Prop-1-enoxymethyl)thiirane
CID 57240713
2-[[(E)-prop-1-enoxy]methyl]thiirane
CID 88775215
3-Methylsulfanyl-1-propoxyprop-1-ene
CID 123221448
2-(3-Ethoxyprop-2-enylsulfanyl)-2-methylpropane
CID 139682297
ethane;4H-1,3-oxathiine
CID 142173991
2-[[(E)-prop-1-enoxy]methyl]thiirane 1-oxide
CID 176602966
2-[2-[(E)-prop-1-enoxy]ethyl]thiirane
CID 176603269
2-Methyl-2-(2-methylprop-1-enoxymethyl)thiirane
CID 176603793
2-(2-Methylprop-1-enoxymethyl)thiirane
CID 176603851
2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]thiirane
CID 176604142

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiirane?
The IUPAC name of 2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiirane (CID 176604027) is 2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiirane.
What is the SMILES notation for 2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiirane?
The canonical SMILES for 2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiirane is C/C=C/OCC1(C)CS1.
What is the InChIKey of 2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiirane?
The InChIKey is KXSPZHRRDOAFST-ONEGZZNKSA-N. The full InChI is InChI=1S/C7H12OS/c1-3-4-8-5-7(2)6-9-7/h3-4H,5-6H2,1-2H3/b4-3+.
What are the key properties of 2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiirane?
2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiirane has a molecular weight of 144.24 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiirane is sourced from PubChem (CID 176604027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).