methyl 2-(3-hydroxythietan-3-yl)propanoate

C7H12O3S — CID 131121589

IUPACmethyl 2-(3-hydroxythietan-3-yl)propanoate
SMILESCOC(=O)C(C)C1(O)CSC1
InChIInChI=1S/C7H12O3S/c1-5(6(8)10-2)7(9)3-11-4-7/h5,9H,3-4H2,1-2H3
InChIKeyAVVHNFVURDYEQK-UHFFFAOYSA-N
MW176.24 g/mol
LogP0.27
Rot. Bonds2

About methyl 2-(3-hydroxythietan-3-yl)propanoate

methyl 2-(3-hydroxythietan-3-yl)propanoate (PubChem CID 131121589) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is methyl 2-(3-hydroxythietan-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(3-hydroxythietan-3-yl)propanoate
PubChem CID131121589
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Namemethyl 2-(3-hydroxythietan-3-yl)propanoate
SMILESCOC(=O)C(C)C1(O)CSC1
InChIInChI=1S/C7H12O3S/c1-5(6(8)10-2)7(9)3-11-4-7/h5,9H,3-4H2,1-2H3
InChIKeyAVVHNFVURDYEQK-UHFFFAOYSA-N
XLogP0.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-hydroxythietan-3-yl)propanoate?
The IUPAC name of methyl 2-(3-hydroxythietan-3-yl)propanoate (CID 131121589) is methyl 2-(3-hydroxythietan-3-yl)propanoate.
What is the SMILES notation for methyl 2-(3-hydroxythietan-3-yl)propanoate?
The canonical SMILES for methyl 2-(3-hydroxythietan-3-yl)propanoate is COC(=O)C(C)C1(O)CSC1.
What is the InChIKey of methyl 2-(3-hydroxythietan-3-yl)propanoate?
The InChIKey is AVVHNFVURDYEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c1-5(6(8)10-2)7(9)3-11-4-7/h5,9H,3-4H2,1-2H3.
What are the key properties of methyl 2-(3-hydroxythietan-3-yl)propanoate?
methyl 2-(3-hydroxythietan-3-yl)propanoate has a molecular weight of 176.24 g/mol, XLogP of 0.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-hydroxythietan-3-yl)propanoate is sourced from PubChem (CID 131121589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).