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

C9H16O2S — CID 176603958

IUPAC2-[3-(2-methylprop-1-enoxy)propyl]thiirane 1-oxide
SMILESCC(C)=COCCCC1CS1=O
InChIInChI=1S/C9H16O2S/c1-8(2)6-11-5-3-4-9-7-12(9)10/h6,9H,3-5,7H2,1-2H3
InChIKeyKUSBZXKTWDRKMJ-UHFFFAOYSA-N
MW188.29 g/mol
LogP1.84
Rot. Bonds5

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

2-[3-(2-methylprop-1-enoxy)propyl]thiirane 1-oxide (PubChem CID 176603958) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is 2-[3-(2-methylprop-1-enoxy)propyl]thiirane 1-oxide.

Molecular Properties

Compound Name2-[3-(2-methylprop-1-enoxy)propyl]thiirane 1-oxide
PubChem CID176603958
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name2-[3-(2-methylprop-1-enoxy)propyl]thiirane 1-oxide
SMILESCC(C)=COCCCC1CS1=O
InChIInChI=1S/C9H16O2S/c1-8(2)6-11-5-3-4-9-7-12(9)10/h6,9H,3-5,7H2,1-2H3
InChIKeyKUSBZXKTWDRKMJ-UHFFFAOYSA-N
XLogP1.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 51.84
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-[3-(Cyclopentylidenemethoxy)propyl]thiirane 1-oxide
CID 176603130
2-Ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiirane 1,1-dioxide
CID 176603163
2-[3-(2-Methylprop-1-enoxy)propyl]-1,4-dithiane 1,4-dioxide
CID 176603223
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-(2-Methylprop-1-enoxymethyl)thiirane 1-oxide
CID 176603453
2-Methyl-2-[2-(2-methylprop-1-enoxy)ethyl]thiirane 1-oxide
CID 176603493
2-[1-(2-Methylprop-1-enoxy)ethyl]thiirane 1-oxide
CID 176603933
2-[3-(2-Methylprop-1-enoxy)propyl]thiirane 1,1-dioxide
CID 176604117
2-[2-(2-Methylprop-1-enoxy)ethyl]thiolane 1-oxide
CID 176604216

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methylprop-1-enoxy)propyl]thiirane 1-oxide?
The IUPAC name of 2-[3-(2-methylprop-1-enoxy)propyl]thiirane 1-oxide (CID 176603958) is 2-[3-(2-methylprop-1-enoxy)propyl]thiirane 1-oxide.
What is the SMILES notation for 2-[3-(2-methylprop-1-enoxy)propyl]thiirane 1-oxide?
The canonical SMILES for 2-[3-(2-methylprop-1-enoxy)propyl]thiirane 1-oxide is CC(C)=COCCCC1CS1=O.
What is the InChIKey of 2-[3-(2-methylprop-1-enoxy)propyl]thiirane 1-oxide?
The InChIKey is KUSBZXKTWDRKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-8(2)6-11-5-3-4-9-7-12(9)10/h6,9H,3-5,7H2,1-2H3.
What are the key properties of 2-[3-(2-methylprop-1-enoxy)propyl]thiirane 1-oxide?
2-[3-(2-methylprop-1-enoxy)propyl]thiirane 1-oxide has a molecular weight of 188.29 g/mol, XLogP of 1.84, 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 1-oxide is sourced from PubChem (CID 176603958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).