tert-butyl 2-(3-methoxypropylsulfinyl)propanoate

C11H22O4S — CID 66337243

IUPACtert-butyl 2-(3-methoxypropylsulfinyl)propanoate
SMILESCOCCCS(=O)C(C)C(=O)OC(C)(C)C
InChIInChI=1S/C11H22O4S/c1-9(10(12)15-11(2,3)4)16(13)8-6-7-14-5/h9H,6-8H2,1-5H3
InChIKeyMSPPTNLZXYLLFV-UHFFFAOYSA-N
MW250.36 g/mol
LogP1.50
Rot. Bonds6

About tert-butyl 2-(3-methoxypropylsulfinyl)propanoate

tert-butyl 2-(3-methoxypropylsulfinyl)propanoate (PubChem CID 66337243) has the molecular formula C11H22O4S and a molecular weight of 250.36 g/mol. Its IUPAC name is tert-butyl 2-(3-methoxypropylsulfinyl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(3-methoxypropylsulfinyl)propanoate
PubChem CID66337243
Molecular FormulaC11H22O4S
Molecular Weight250.36 g/mol
Exact Mass250.12
IUPAC Nametert-butyl 2-(3-methoxypropylsulfinyl)propanoate
SMILESCOCCCS(=O)C(C)C(=O)OC(C)(C)C
InChIInChI=1S/C11H22O4S/c1-9(10(12)15-11(2,3)4)16(13)8-6-7-14-5/h9H,6-8H2,1-5H3
InChIKeyMSPPTNLZXYLLFV-UHFFFAOYSA-N
XLogP1.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methoxypropylsulfinyl)butan-1-amine
CID 81193382
tert-butyl (2R)-2-(4-methoxybutanoylamino)propanoate
CID 81003909
1-(3,4-dimethylphenyl)-2-(3-methoxypropylsulfinyl)propan-1-one
CID 64636268
tert-butyl (2R)-2-amino-4-methoxybutanoate
CID 170904338
ethyl 2-(3-methoxypropylsulfinyl)pentanoate
CID 83049773
tert-butyl 3-hydroxy-5-methoxy-2,3-dimethylpentanoate
CID 66337989
tert-butyl 2-(1-methoxypropan-2-yloxy)propanoate
CID 66338285
2-(3-aminobutylsulfinyl)-N-(3-methoxypropyl)propanamide
CID 81193999
6-methoxyhexyl 2-methylpropanoate
CID 135199835
tert-butyl 2-[butan-2-yl(2-methoxyethyl)amino]propanoate
CID 64688775
tert-butyl 1-(3-methoxypropyl)cyclopropane-1-carboxylate
CID 154791918
tert-butyl 3-hydroxy-6-methoxyhexanoate
CID 23355644

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-methoxypropylsulfinyl)propanoate?
The IUPAC name of tert-butyl 2-(3-methoxypropylsulfinyl)propanoate (CID 66337243) is tert-butyl 2-(3-methoxypropylsulfinyl)propanoate.
What is the SMILES notation for tert-butyl 2-(3-methoxypropylsulfinyl)propanoate?
The canonical SMILES for tert-butyl 2-(3-methoxypropylsulfinyl)propanoate is COCCCS(=O)C(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(3-methoxypropylsulfinyl)propanoate?
The InChIKey is MSPPTNLZXYLLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O4S/c1-9(10(12)15-11(2,3)4)16(13)8-6-7-14-5/h9H,6-8H2,1-5H3.
What are the key properties of tert-butyl 2-(3-methoxypropylsulfinyl)propanoate?
tert-butyl 2-(3-methoxypropylsulfinyl)propanoate has a molecular weight of 250.36 g/mol, XLogP of 1.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-methoxypropylsulfinyl)propanoate is sourced from PubChem (CID 66337243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).