2-(butylsulfinylmethyl)oxirane

C7H14O2S — CID 12525177

IUPAC2-(butylsulfinylmethyl)oxirane
SMILESCCCCS(=O)CC1CO1
InChIInChI=1S/C7H14O2S/c1-2-3-4-10(8)6-7-5-9-7/h7H,2-6H2,1H3
InChIKeyDSCJOTOJCUSYKO-UHFFFAOYSA-N
MW162.25 g/mol
LogP0.93
Rot. Bonds5

About 2-(butylsulfinylmethyl)oxirane

2-(butylsulfinylmethyl)oxirane (PubChem CID 12525177) has the molecular formula C7H14O2S and a molecular weight of 162.25 g/mol. Its IUPAC name is 2-(butylsulfinylmethyl)oxirane.

Molecular Properties

Compound Name2-(butylsulfinylmethyl)oxirane
PubChem CID12525177
Molecular FormulaC7H14O2S
Molecular Weight162.25 g/mol
Exact Mass162.07
IUPAC Name2-(butylsulfinylmethyl)oxirane
SMILESCCCCS(=O)CC1CO1
InChIInChI=1S/C7H14O2S/c1-2-3-4-10(8)6-7-5-9-7/h7H,2-6H2,1H3
InChIKeyDSCJOTOJCUSYKO-UHFFFAOYSA-N
XLogP0.93
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.25
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Oxirane, (ethylthiomethyl)-
CID 143048
Oxirane, [(butylthio)methyl]-
CID 12274470
2,3-Epoxypropyl ethyl sulfone
CID 12640995
2,3-Epoxypropyl butyl sulfone
CID 13284956
2-(Propan-2-ylsulfanylmethyl)oxirane
CID 241740
(2S,3S,4R)-2,3-dimethyl-1,4-oxathiane 4-oxide
CID 134926172
(2S,3S,4S)-2,3-dimethyl-1,4-oxathiane 4-oxide
CID 134926173
2-(Propylsulfanylmethyl)oxirane
CID 12520690
2-(Ethylsulfinylmethyl)oxirane
CID 13284952
2-Methyl-3-(3-methyloxiran-2-yl)sulfanyloxirane
CID 17855114
2-(Methanesulfonylmethyl)oxirane
CID 20207863
4-Methoxythiane 1-oxide
CID 23093586

Frequently Asked Questions

What is the IUPAC name of 2-(butylsulfinylmethyl)oxirane?
The IUPAC name of 2-(butylsulfinylmethyl)oxirane (CID 12525177) is 2-(butylsulfinylmethyl)oxirane.
What is the SMILES notation for 2-(butylsulfinylmethyl)oxirane?
The canonical SMILES for 2-(butylsulfinylmethyl)oxirane is CCCCS(=O)CC1CO1.
What is the InChIKey of 2-(butylsulfinylmethyl)oxirane?
The InChIKey is DSCJOTOJCUSYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2S/c1-2-3-4-10(8)6-7-5-9-7/h7H,2-6H2,1H3.
What are the key properties of 2-(butylsulfinylmethyl)oxirane?
2-(butylsulfinylmethyl)oxirane has a molecular weight of 162.25 g/mol, XLogP of 0.93, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylsulfinylmethyl)oxirane is sourced from PubChem (CID 12525177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).