2,3-diethylthiirane 1-oxide

C6H12OS — CID 89048110

IUPAC2,3-diethylthiirane 1-oxide
SMILESCCC1C(CC)S1=O
InChIInChI=1S/C6H12OS/c1-3-5-6(4-2)8(5)7/h5-6H,3-4H2,1-2H3
InChIKeyCSOICUOZGJCIKJ-UHFFFAOYSA-N
MW132.23 g/mol
LogP1.31
Rot. Bonds2

About 2,3-diethylthiirane 1-oxide

2,3-diethylthiirane 1-oxide (PubChem CID 89048110) has the molecular formula C6H12OS and a molecular weight of 132.23 g/mol. Its IUPAC name is 2,3-diethylthiirane 1-oxide.

Molecular Properties

Compound Name2,3-diethylthiirane 1-oxide
PubChem CID89048110
Molecular FormulaC6H12OS
Molecular Weight132.23 g/mol
Exact Mass132.06
IUPAC Name2,3-diethylthiirane 1-oxide
SMILESCCC1C(CC)S1=O
InChIInChI=1S/C6H12OS/c1-3-5-6(4-2)8(5)7/h5-6H,3-4H2,1-2H3
InChIKeyCSOICUOZGJCIKJ-UHFFFAOYSA-N
XLogP1.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.23
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

Hexyl sulfoxide
CID 16593
1-Methanesulfinyl-hexane
CID 12244487
2,3-Diethylthiirane 1,1-dioxide
CID 11819201
2-Methyltetrahydrothiopyran 1-oxide
CID 12222732
1-Ethylsulfinylhexane
CID 18965294
2,5-Dimethyl-sulfolane
CID 555247
2-Ethylthiolane 1-oxide
CID 13702250
(2R,5R)-2,5-dimethylthiolane 1-oxide
CID 12385611
2,3-Epithiopropyl butyl sulfoxide
CID 13284966
2-Butylthiirane 1-oxide
CID 86185532
2-(Methylsulfinylmethyl)thiirane
CID 91238392
(2R,3R)-2,3-dimethylthiirane 1-oxide
CID 134881962

Frequently Asked Questions

What is the IUPAC name of 2,3-diethylthiirane 1-oxide?
The IUPAC name of 2,3-diethylthiirane 1-oxide (CID 89048110) is 2,3-diethylthiirane 1-oxide.
What is the SMILES notation for 2,3-diethylthiirane 1-oxide?
The canonical SMILES for 2,3-diethylthiirane 1-oxide is CCC1C(CC)S1=O.
What is the InChIKey of 2,3-diethylthiirane 1-oxide?
The InChIKey is CSOICUOZGJCIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12OS/c1-3-5-6(4-2)8(5)7/h5-6H,3-4H2,1-2H3.
What are the key properties of 2,3-diethylthiirane 1-oxide?
2,3-diethylthiirane 1-oxide has a molecular weight of 132.23 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diethylthiirane 1-oxide is sourced from PubChem (CID 89048110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).