2-(3,3-diethoxypropylsulfanyl)-2-methylpropanoic acid

C11H22O4S — CID 81223425

IUPAC2-(3,3-diethoxypropylsulfanyl)-2-methylpropanoic acid
SMILESCCOC(CCSC(C)(C)C(=O)O)OCC
InChIInChI=1S/C11H22O4S/c1-5-14-9(15-6-2)7-8-16-11(3,4)10(12)13/h9H,5-8H2,1-4H3,(H,12,13)
InChIKeyBPDWXEUCQOYIIZ-UHFFFAOYSA-N
MW250.36 g/mol
LogP2.37
Rot. Bonds9

About 2-(3,3-diethoxypropylsulfanyl)-2-methylpropanoic acid

2-(3,3-diethoxypropylsulfanyl)-2-methylpropanoic acid (PubChem CID 81223425) has the molecular formula C11H22O4S and a molecular weight of 250.36 g/mol. Its IUPAC name is 2-(3,3-diethoxypropylsulfanyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(3,3-diethoxypropylsulfanyl)-2-methylpropanoic acid
PubChem CID81223425
Molecular FormulaC11H22O4S
Molecular Weight250.36 g/mol
Exact Mass250.12
IUPAC Name2-(3,3-diethoxypropylsulfanyl)-2-methylpropanoic acid
SMILESCCOC(CCSC(C)(C)C(=O)O)OCC
InChIInChI=1S/C11H22O4S/c1-5-14-9(15-6-2)7-8-16-11(3,4)10(12)13/h9H,5-8H2,1-4H3,(H,12,13)
InChIKeyBPDWXEUCQOYIIZ-UHFFFAOYSA-N
XLogP2.37
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-diethoxypropylsulfanyl)-2-methylpropanoic acid?
The IUPAC name of 2-(3,3-diethoxypropylsulfanyl)-2-methylpropanoic acid (CID 81223425) is 2-(3,3-diethoxypropylsulfanyl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(3,3-diethoxypropylsulfanyl)-2-methylpropanoic acid?
The canonical SMILES for 2-(3,3-diethoxypropylsulfanyl)-2-methylpropanoic acid is CCOC(CCSC(C)(C)C(=O)O)OCC.
What is the InChIKey of 2-(3,3-diethoxypropylsulfanyl)-2-methylpropanoic acid?
The InChIKey is BPDWXEUCQOYIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O4S/c1-5-14-9(15-6-2)7-8-16-11(3,4)10(12)13/h9H,5-8H2,1-4H3,(H,12,13).
What are the key properties of 2-(3,3-diethoxypropylsulfanyl)-2-methylpropanoic acid?
2-(3,3-diethoxypropylsulfanyl)-2-methylpropanoic acid has a molecular weight of 250.36 g/mol, XLogP of 2.37, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-diethoxypropylsulfanyl)-2-methylpropanoic acid is sourced from PubChem (CID 81223425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).