4-(3-methoxypropylsulfinyl)butan-2-one

C8H16O3S — CID 64637023

IUPAC4-(3-methoxypropylsulfinyl)butan-2-one
SMILESCOCCCS(=O)CCC(C)=O
InChIInChI=1S/C8H16O3S/c1-8(9)4-7-12(10)6-3-5-11-2/h3-7H2,1-2H3
InChIKeyZXMNVHYANMTESJ-UHFFFAOYSA-N
MW192.28 g/mol
LogP0.75
Rot. Bonds7

About 4-(3-methoxypropylsulfinyl)butan-2-one

4-(3-methoxypropylsulfinyl)butan-2-one (PubChem CID 64637023) has the molecular formula C8H16O3S and a molecular weight of 192.28 g/mol. Its IUPAC name is 4-(3-methoxypropylsulfinyl)butan-2-one.

Molecular Properties

Compound Name4-(3-methoxypropylsulfinyl)butan-2-one
PubChem CID64637023
Molecular FormulaC8H16O3S
Molecular Weight192.28 g/mol
Exact Mass192.08
IUPAC Name4-(3-methoxypropylsulfinyl)butan-2-one
SMILESCOCCCS(=O)CCC(C)=O
InChIInChI=1S/C8H16O3S/c1-8(9)4-7-12(10)6-3-5-11-2/h3-7H2,1-2H3
InChIKeyZXMNVHYANMTESJ-UHFFFAOYSA-N
XLogP0.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

17-methoxyheptadecan-2-one
CID 59530855
5-methoxypentan-2-one acetate
CID 123446374
6-propylsulfinylhexan-2-one
CID 64640281
2-(4-methoxybutylsulfinyl)ethanamine
CID 104650978
methane;4-methoxybutyl 4-oxopentanoate;2-methoxyethyl 4-oxopentanoate
CID 158841487
5-ethylsulfinylpentan-2-one
CID 64640070
2-[3-(2-methoxyethoxy)propylsulfinyl]acetic acid
CID 103411624
N-[2-(aminomethyl)phenyl]-3-(3-methoxypropylsulfinyl)propanamide
CID 81332822
5-(3-methoxypropylsulfinyl)-2,2-dimethylpentan-1-amine
CID 81333066
8-[4-(3-methoxypropyl)piperazin-1-yl]octan-2-one
CID 171083706
4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butan-2-one
CID 71329199
4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butan-2-one
CID 153276611

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypropylsulfinyl)butan-2-one?
The IUPAC name of 4-(3-methoxypropylsulfinyl)butan-2-one (CID 64637023) is 4-(3-methoxypropylsulfinyl)butan-2-one.
What is the SMILES notation for 4-(3-methoxypropylsulfinyl)butan-2-one?
The canonical SMILES for 4-(3-methoxypropylsulfinyl)butan-2-one is COCCCS(=O)CCC(C)=O.
What is the InChIKey of 4-(3-methoxypropylsulfinyl)butan-2-one?
The InChIKey is ZXMNVHYANMTESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3S/c1-8(9)4-7-12(10)6-3-5-11-2/h3-7H2,1-2H3.
What are the key properties of 4-(3-methoxypropylsulfinyl)butan-2-one?
4-(3-methoxypropylsulfinyl)butan-2-one has a molecular weight of 192.28 g/mol, XLogP of 0.75, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypropylsulfinyl)butan-2-one is sourced from PubChem (CID 64637023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).