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

C9H16OS — CID 176603285

IUPAC2-[3-(2-methylprop-1-enoxy)propyl]thiirane
SMILESCC(C)=COCCCC1CS1
InChIInChI=1S/C9H16OS/c1-8(2)6-10-5-3-4-9-7-11-9/h6,9H,3-5,7H2,1-2H3
InChIKeyQIPLFTSUFXJVEX-UHFFFAOYSA-N
MW172.29 g/mol
LogP2.82
Rot. Bonds5

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

2-[3-(2-methylprop-1-enoxy)propyl]thiirane (PubChem CID 176603285) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 2-[3-(2-methylprop-1-enoxy)propyl]thiirane.

Molecular Properties

Compound Name2-[3-(2-methylprop-1-enoxy)propyl]thiirane
PubChem CID176603285
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name2-[3-(2-methylprop-1-enoxy)propyl]thiirane
SMILESCC(C)=COCCCC1CS1
InChIInChI=1S/C9H16OS/c1-8(2)6-10-5-3-4-9-7-11-9/h6,9H,3-5,7H2,1-2H3
InChIKeyQIPLFTSUFXJVEX-UHFFFAOYSA-N
XLogP2.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-Methylsulfanyl-1-prop-1-enoxypentane
CID 140029839
2-Ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiirane
CID 176603066
2-Methyl-2-(2-methylprop-1-enoxymethyl)thiirane
CID 176603793
2-[2-(2-Methylprop-1-enoxy)ethyl]thiirane
CID 176603917
2-[3-(2-Methylprop-1-enoxy)propyl]thiirane 1-oxide
CID 176603958
2-[3-(2-Methylprop-1-enoxy)propyl]thiirane 1,1-dioxide
CID 176604117
2-[3-(2-Methylprop-1-enoxy)propyl]-1,4-dithiane
CID 176604224
2-Methyl-2-[2-(2-methylprop-1-enoxy)ethyl]thiirane
CID 176604358
2-[3-(Cyclopentylidenemethoxy)propyl]thiirane
CID 176604591
2-[3-[(E)-prop-1-enoxy]propyl]thiirane
CID 176604691
2-[1-(2-Methylprop-1-enoxy)ethyl]thiirane
CID 176605087
2-(2-Methylprop-1-enoxymethyl)thiolane
CID 176605187

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methylprop-1-enoxy)propyl]thiirane?
The IUPAC name of 2-[3-(2-methylprop-1-enoxy)propyl]thiirane (CID 176603285) is 2-[3-(2-methylprop-1-enoxy)propyl]thiirane.
What is the SMILES notation for 2-[3-(2-methylprop-1-enoxy)propyl]thiirane?
The canonical SMILES for 2-[3-(2-methylprop-1-enoxy)propyl]thiirane is CC(C)=COCCCC1CS1.
What is the InChIKey of 2-[3-(2-methylprop-1-enoxy)propyl]thiirane?
The InChIKey is QIPLFTSUFXJVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c1-8(2)6-10-5-3-4-9-7-11-9/h6,9H,3-5,7H2,1-2H3.
What are the key properties of 2-[3-(2-methylprop-1-enoxy)propyl]thiirane?
2-[3-(2-methylprop-1-enoxy)propyl]thiirane has a molecular weight of 172.29 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylprop-1-enoxy)propyl]thiirane is sourced from PubChem (CID 176603285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).