ethyl 3-(4-hydroxy-2,3-dihydrothiochromen-4-yl)propanoate

C14H18O3S — CID 66324041

IUPACethyl 3-(4-hydroxy-2,3-dihydrothiochromen-4-yl)propanoate
SMILESCCOC(=O)CCC1(O)CCSc2ccccc21
InChIInChI=1S/C14H18O3S/c1-2-17-13(15)7-8-14(16)9-10-18-12-6-4-3-5-11(12)14/h3-6,16H,2,7-10H2,1H3
InChIKeySNTOZUMNTQNTJM-UHFFFAOYSA-N
MW266.36 g/mol
LogP2.71
Rot. Bonds4

About ethyl 3-(4-hydroxy-2,3-dihydrothiochromen-4-yl)propanoate

ethyl 3-(4-hydroxy-2,3-dihydrothiochromen-4-yl)propanoate (PubChem CID 66324041) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is ethyl 3-(4-hydroxy-2,3-dihydrothiochromen-4-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(4-hydroxy-2,3-dihydrothiochromen-4-yl)propanoate
PubChem CID66324041
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Nameethyl 3-(4-hydroxy-2,3-dihydrothiochromen-4-yl)propanoate
SMILESCCOC(=O)CCC1(O)CCSc2ccccc21
InChIInChI=1S/C14H18O3S/c1-2-17-13(15)7-8-14(16)9-10-18-12-6-4-3-5-11(12)14/h3-6,16H,2,7-10H2,1H3
InChIKeySNTOZUMNTQNTJM-UHFFFAOYSA-N
XLogP2.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-hydroxy-2,3-dihydrothiochromen-4-yl)propanoate?
The IUPAC name of ethyl 3-(4-hydroxy-2,3-dihydrothiochromen-4-yl)propanoate (CID 66324041) is ethyl 3-(4-hydroxy-2,3-dihydrothiochromen-4-yl)propanoate.
What is the SMILES notation for ethyl 3-(4-hydroxy-2,3-dihydrothiochromen-4-yl)propanoate?
The canonical SMILES for ethyl 3-(4-hydroxy-2,3-dihydrothiochromen-4-yl)propanoate is CCOC(=O)CCC1(O)CCSc2ccccc21.
What is the InChIKey of ethyl 3-(4-hydroxy-2,3-dihydrothiochromen-4-yl)propanoate?
The InChIKey is SNTOZUMNTQNTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3S/c1-2-17-13(15)7-8-14(16)9-10-18-12-6-4-3-5-11(12)14/h3-6,16H,2,7-10H2,1H3.
What are the key properties of ethyl 3-(4-hydroxy-2,3-dihydrothiochromen-4-yl)propanoate?
ethyl 3-(4-hydroxy-2,3-dihydrothiochromen-4-yl)propanoate has a molecular weight of 266.36 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-hydroxy-2,3-dihydrothiochromen-4-yl)propanoate is sourced from PubChem (CID 66324041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).