4-[2-(aminomethoxy)ethylsulfanyl]-3-methylbutan-2-one

C8H17NO2S — CID 165148037

IUPAC4-[2-(aminomethoxy)ethylsulfanyl]-3-methylbutan-2-one
SMILESCC(=O)C(C)CSCCOCN
InChIInChI=1S/C8H17NO2S/c1-7(8(2)10)5-12-4-3-11-6-9/h7H,3-6,9H2,1-2H3
InChIKeyHDTGZIUHQGCHIR-UHFFFAOYSA-N
MW191.30 g/mol
LogP0.88
Rot. Bonds7

About 4-[2-(aminomethoxy)ethylsulfanyl]-3-methylbutan-2-one

4-[2-(aminomethoxy)ethylsulfanyl]-3-methylbutan-2-one (PubChem CID 165148037) has the molecular formula C8H17NO2S and a molecular weight of 191.30 g/mol. Its IUPAC name is 4-[2-(aminomethoxy)ethylsulfanyl]-3-methylbutan-2-one.

Molecular Properties

Compound Name4-[2-(aminomethoxy)ethylsulfanyl]-3-methylbutan-2-one
PubChem CID165148037
Molecular FormulaC8H17NO2S
Molecular Weight191.30 g/mol
Exact Mass191.10
IUPAC Name4-[2-(aminomethoxy)ethylsulfanyl]-3-methylbutan-2-one
SMILESCC(=O)C(C)CSCCOCN
InChIInChI=1S/C8H17NO2S/c1-7(8(2)10)5-12-4-3-11-6-9/h7H,3-6,9H2,1-2H3
InChIKeyHDTGZIUHQGCHIR-UHFFFAOYSA-N
XLogP0.88
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-dodecylsulfanyl-3-methylbutan-2-one
CID 20576075
methyl 3-(3-ethoxypropylsulfanyl)-2-methylpropanoate
CID 65419600
(2S)-2-amino-3-(2-propoxyethylsulfanyl)propanoic acid
CID 107773252
3-methyl-4-methylsulfanylbutan-2-one
CID 11789248
2-acetamido-3-(2-propoxyethylsulfanyl)propanoic acid
CID 106453126
3-(3-ethoxypropylsulfanyl)-2-methylpropanoic acid
CID 65176721
(3R)-4-(2-aminoethylsulfanyl)-3-(methylamino)butan-2-one
CID 58619794
(2R)-2-amino-3-(2-butoxyethylsulfanyl)propanoic acid
CID 61149860
(2R)-2-amino-3-[2-[2-(2-butoxyethoxy)ethoxy]ethylsulfanyl]propanoic acid
CID 104563565
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanylmethyl]propanoate
CID 140815582
2-[2-(3-amino-2-methyl-3-oxopropyl)sulfanylethoxymethoxy]ethyl 2,2-dimethylbutanoate
CID 59718257
(3S)-3-amino-6-(aminomethoxy)hexan-2-one
CID 174311583

Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethoxy)ethylsulfanyl]-3-methylbutan-2-one?
The IUPAC name of 4-[2-(aminomethoxy)ethylsulfanyl]-3-methylbutan-2-one (CID 165148037) is 4-[2-(aminomethoxy)ethylsulfanyl]-3-methylbutan-2-one.
What is the SMILES notation for 4-[2-(aminomethoxy)ethylsulfanyl]-3-methylbutan-2-one?
The canonical SMILES for 4-[2-(aminomethoxy)ethylsulfanyl]-3-methylbutan-2-one is CC(=O)C(C)CSCCOCN.
What is the InChIKey of 4-[2-(aminomethoxy)ethylsulfanyl]-3-methylbutan-2-one?
The InChIKey is HDTGZIUHQGCHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2S/c1-7(8(2)10)5-12-4-3-11-6-9/h7H,3-6,9H2,1-2H3.
What are the key properties of 4-[2-(aminomethoxy)ethylsulfanyl]-3-methylbutan-2-one?
4-[2-(aminomethoxy)ethylsulfanyl]-3-methylbutan-2-one has a molecular weight of 191.30 g/mol, XLogP of 0.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminomethoxy)ethylsulfanyl]-3-methylbutan-2-one is sourced from PubChem (CID 165148037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).