S-[(2R)-3,3-diethoxy-2-hydroxypropyl] ethanethioate

C9H18O4S — CID 135056029

IUPACS-[(2R)-3,3-diethoxy-2-hydroxypropyl] ethanethioate
SMILESCCOC(OCC)[C@@H](O)CSC(C)=O
InChIInChI=1S/C9H18O4S/c1-4-12-9(13-5-2)8(11)6-14-7(3)10/h8-9,11H,4-6H2,1-3H3/t8-/m0/s1
InChIKeyOEAPDHMTWJGZGI-QMMMGPOBSA-N
MW222.31 g/mol
LogP1.03
Rot. Bonds7

About S-[(2R)-3,3-diethoxy-2-hydroxypropyl] ethanethioate

S-[(2R)-3,3-diethoxy-2-hydroxypropyl] ethanethioate (PubChem CID 135056029) has the molecular formula C9H18O4S and a molecular weight of 222.31 g/mol. Its IUPAC name is S-[(2R)-3,3-diethoxy-2-hydroxypropyl] ethanethioate.

Molecular Properties

Compound NameS-[(2R)-3,3-diethoxy-2-hydroxypropyl] ethanethioate
PubChem CID135056029
Molecular FormulaC9H18O4S
Molecular Weight222.31 g/mol
Exact Mass222.09
IUPAC NameS-[(2R)-3,3-diethoxy-2-hydroxypropyl] ethanethioate
SMILESCCOC(OCC)[C@@H](O)CSC(C)=O
InChIInChI=1S/C9H18O4S/c1-4-12-9(13-5-2)8(11)6-14-7(3)10/h8-9,11H,4-6H2,1-3H3/t8-/m0/s1
InChIKeyOEAPDHMTWJGZGI-QMMMGPOBSA-N
XLogP1.03
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-(3,3-diethoxy-2-hydroxypropyl) ethanethioate
CID 10933052
S-[1-[4-(hydroxymethyl)-1,3-dioxolan-2-yl]ethyl] ethanethioate
CID 17766296
1-[(2-Hydroxy-3-methylsulfanylpropoxy)methoxy]-3-methylsulfanylpropan-2-ol
CID 18341900
1-(2,2-Diethoxy-1-hydroxyethyl)sulfanyl-2,2-diethoxyethanol
CID 18507093
S-[2-[4-(hydroxymethyl)-1,3-dioxolan-2-yl]ethyl] ethanethioate
CID 19861958
3-(2-Hydroxyethylsulfanyl)-1-[2-[2-[2-hydroxy-3-(2-hydroxyethylsulfanyl)propoxy]ethoxy]ethoxy]propan-1-ol
CID 20521804
3-(2-Hydroxy-3,3-dimethoxypropyl)sulfanylpropanoic acid
CID 59483277
1-(1,3-Dioxolan-2-yl)-2-ethylsulfanylethanol
CID 67657900
3-[(2,2-Dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]propane-1,2-diol
CID 70880102
2-Ethoxy-2-[2-(2-methoxyethylsulfanyl)ethoxy]ethanol
CID 88388962
1,1-Diethoxy-3-(ethylsulfanyl)-2-propanol
CID 89106797
2-[3-(2-Hydroxypropoxy)propylsulfanyl]acetic acid
CID 89347580

Frequently Asked Questions

What is the IUPAC name of S-[(2R)-3,3-diethoxy-2-hydroxypropyl] ethanethioate?
The IUPAC name of S-[(2R)-3,3-diethoxy-2-hydroxypropyl] ethanethioate (CID 135056029) is S-[(2R)-3,3-diethoxy-2-hydroxypropyl] ethanethioate.
What is the SMILES notation for S-[(2R)-3,3-diethoxy-2-hydroxypropyl] ethanethioate?
The canonical SMILES for S-[(2R)-3,3-diethoxy-2-hydroxypropyl] ethanethioate is CCOC(OCC)[C@@H](O)CSC(C)=O.
What is the InChIKey of S-[(2R)-3,3-diethoxy-2-hydroxypropyl] ethanethioate?
The InChIKey is OEAPDHMTWJGZGI-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H18O4S/c1-4-12-9(13-5-2)8(11)6-14-7(3)10/h8-9,11H,4-6H2,1-3H3/t8-/m0/s1.
What are the key properties of S-[(2R)-3,3-diethoxy-2-hydroxypropyl] ethanethioate?
S-[(2R)-3,3-diethoxy-2-hydroxypropyl] ethanethioate has a molecular weight of 222.31 g/mol, XLogP of 1.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2R)-3,3-diethoxy-2-hydroxypropyl] ethanethioate is sourced from PubChem (CID 135056029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).