tert-butyl 3-(2-hydroxyethylsulfanyl)-2-methylpropanoate

C10H20O3S — CID 18716557

IUPACtert-butyl 3-(2-hydroxyethylsulfanyl)-2-methylpropanoate
SMILESCC(CSCCO)C(=O)OC(C)(C)C
InChIInChI=1S/C10H20O3S/c1-8(7-14-6-5-11)9(12)13-10(2,3)4/h8,11H,5-7H2,1-4H3
InChIKeySZJMOTFOZFTOQT-UHFFFAOYSA-N
MW220.33 g/mol
LogP1.69
Rot. Bonds5

About tert-butyl 3-(2-hydroxyethylsulfanyl)-2-methylpropanoate

tert-butyl 3-(2-hydroxyethylsulfanyl)-2-methylpropanoate (PubChem CID 18716557) has the molecular formula C10H20O3S and a molecular weight of 220.33 g/mol. Its IUPAC name is tert-butyl 3-(2-hydroxyethylsulfanyl)-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 3-(2-hydroxyethylsulfanyl)-2-methylpropanoate
PubChem CID18716557
Molecular FormulaC10H20O3S
Molecular Weight220.33 g/mol
Exact Mass220.11
IUPAC Nametert-butyl 3-(2-hydroxyethylsulfanyl)-2-methylpropanoate
SMILESCC(CSCCO)C(=O)OC(C)(C)C
InChIInChI=1S/C10H20O3S/c1-8(7-14-6-5-11)9(12)13-10(2,3)4/h8,11H,5-7H2,1-4H3
InChIKeySZJMOTFOZFTOQT-UHFFFAOYSA-N
XLogP1.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.33
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 3-(2-hydroxyethylsulfanyl)-2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-hydroxyethylsulfanyl)-2-methylpropanoate?
The IUPAC name of tert-butyl 3-(2-hydroxyethylsulfanyl)-2-methylpropanoate (CID 18716557) is tert-butyl 3-(2-hydroxyethylsulfanyl)-2-methylpropanoate.
What is the SMILES notation for tert-butyl 3-(2-hydroxyethylsulfanyl)-2-methylpropanoate?
The canonical SMILES for tert-butyl 3-(2-hydroxyethylsulfanyl)-2-methylpropanoate is CC(CSCCO)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(2-hydroxyethylsulfanyl)-2-methylpropanoate?
The InChIKey is SZJMOTFOZFTOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3S/c1-8(7-14-6-5-11)9(12)13-10(2,3)4/h8,11H,5-7H2,1-4H3.
What are the key properties of tert-butyl 3-(2-hydroxyethylsulfanyl)-2-methylpropanoate?
tert-butyl 3-(2-hydroxyethylsulfanyl)-2-methylpropanoate has a molecular weight of 220.33 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-hydroxyethylsulfanyl)-2-methylpropanoate is sourced from PubChem (CID 18716557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).