ethyl 3-(4-hydroxy-1,1-dioxothian-4-yl)propanoate

C10H18O5S — CID 66322960

IUPACethyl 3-(4-hydroxy-1,1-dioxothian-4-yl)propanoate
SMILESCCOC(=O)CCC1(O)CCS(=O)(=O)CC1
InChIInChI=1S/C10H18O5S/c1-2-15-9(11)3-4-10(12)5-7-16(13,14)8-6-10/h12H,2-8H2,1H3
InChIKeyISZMKXNSSOPEHN-UHFFFAOYSA-N
MW250.32 g/mol
LogP0.27
Rot. Bonds4

About ethyl 3-(4-hydroxy-1,1-dioxothian-4-yl)propanoate

ethyl 3-(4-hydroxy-1,1-dioxothian-4-yl)propanoate (PubChem CID 66322960) has the molecular formula C10H18O5S and a molecular weight of 250.32 g/mol. Its IUPAC name is ethyl 3-(4-hydroxy-1,1-dioxothian-4-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(4-hydroxy-1,1-dioxothian-4-yl)propanoate
PubChem CID66322960
Molecular FormulaC10H18O5S
Molecular Weight250.32 g/mol
Exact Mass250.09
IUPAC Nameethyl 3-(4-hydroxy-1,1-dioxothian-4-yl)propanoate
SMILESCCOC(=O)CCC1(O)CCS(=O)(=O)CC1
InChIInChI=1S/C10H18O5S/c1-2-15-9(11)3-4-10(12)5-7-16(13,14)8-6-10/h12H,2-8H2,1H3
InChIKeyISZMKXNSSOPEHN-UHFFFAOYSA-N
XLogP0.27
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-hydroxy-1,1-dioxothian-4-yl)propanoate?
The IUPAC name of ethyl 3-(4-hydroxy-1,1-dioxothian-4-yl)propanoate (CID 66322960) is ethyl 3-(4-hydroxy-1,1-dioxothian-4-yl)propanoate.
What is the SMILES notation for ethyl 3-(4-hydroxy-1,1-dioxothian-4-yl)propanoate?
The canonical SMILES for ethyl 3-(4-hydroxy-1,1-dioxothian-4-yl)propanoate is CCOC(=O)CCC1(O)CCS(=O)(=O)CC1.
What is the InChIKey of ethyl 3-(4-hydroxy-1,1-dioxothian-4-yl)propanoate?
The InChIKey is ISZMKXNSSOPEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5S/c1-2-15-9(11)3-4-10(12)5-7-16(13,14)8-6-10/h12H,2-8H2,1H3.
What are the key properties of ethyl 3-(4-hydroxy-1,1-dioxothian-4-yl)propanoate?
ethyl 3-(4-hydroxy-1,1-dioxothian-4-yl)propanoate has a molecular weight of 250.32 g/mol, XLogP of 0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-hydroxy-1,1-dioxothian-4-yl)propanoate is sourced from PubChem (CID 66322960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).