methyl 3-butylsulfinylpropanoate

C8H16O3S — CID 61301796

IUPACmethyl 3-butylsulfinylpropanoate
SMILESCCCCS(=O)CCC(=O)OC
InChIInChI=1S/C8H16O3S/c1-3-4-6-12(10)7-5-8(9)11-2/h3-7H2,1-2H3
InChIKeyGVCDSKLFHVKXBH-UHFFFAOYSA-N
MW192.28 g/mol
LogP1.10
Rot. Bonds6

About methyl 3-butylsulfinylpropanoate

methyl 3-butylsulfinylpropanoate (PubChem CID 61301796) has the molecular formula C8H16O3S and a molecular weight of 192.28 g/mol. Its IUPAC name is methyl 3-butylsulfinylpropanoate.

Molecular Properties

Compound Namemethyl 3-butylsulfinylpropanoate
PubChem CID61301796
Molecular FormulaC8H16O3S
Molecular Weight192.28 g/mol
Exact Mass192.08
IUPAC Namemethyl 3-butylsulfinylpropanoate
SMILESCCCCS(=O)CCC(=O)OC
InChIInChI=1S/C8H16O3S/c1-3-4-6-12(10)7-5-8(9)11-2/h3-7H2,1-2H3
InChIKeyGVCDSKLFHVKXBH-UHFFFAOYSA-N
XLogP1.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-ethylsulfinylpropanoate
CID 61303551
methyl 8-ethylsulfinyloctanoate
CID 101238257
methyl heptadecanoate
CID 15609
hydrazine;methyl pentanoate
CID 88709772
methyl tetradecanoate
CID 89052795
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
ethane;methyl hexanoate
CID 159004993
1-propylsulfinylbutane
CID 564183
methyl heptanoate;dihydrochloride
CID 140971064
CID 159528754
CID 159528754
methyl nonanoate;hydrochloride
CID 141151355

Frequently Asked Questions

What is the IUPAC name of methyl 3-butylsulfinylpropanoate?
The IUPAC name of methyl 3-butylsulfinylpropanoate (CID 61301796) is methyl 3-butylsulfinylpropanoate.
What is the SMILES notation for methyl 3-butylsulfinylpropanoate?
The canonical SMILES for methyl 3-butylsulfinylpropanoate is CCCCS(=O)CCC(=O)OC.
What is the InChIKey of methyl 3-butylsulfinylpropanoate?
The InChIKey is GVCDSKLFHVKXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3S/c1-3-4-6-12(10)7-5-8(9)11-2/h3-7H2,1-2H3.
What are the key properties of methyl 3-butylsulfinylpropanoate?
methyl 3-butylsulfinylpropanoate has a molecular weight of 192.28 g/mol, XLogP of 1.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-butylsulfinylpropanoate is sourced from PubChem (CID 61301796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).