ethyl 3-hydroxy-3-(3-phenylsulfanylthiolan-3-yl)propanoate

C15H20O3S2 — CID 10710269

IUPACethyl 3-hydroxy-3-(3-phenylsulfanylthiolan-3-yl)propanoate
SMILESCCOC(=O)CC(O)C1(Sc2ccccc2)CCSC1
InChIInChI=1S/C15H20O3S2/c1-2-18-14(17)10-13(16)15(8-9-19-11-15)20-12-6-4-3-5-7-12/h3-7,13,16H,2,8-11H2,1H3
InChIKeyIPAOKIJMJSAVSJ-UHFFFAOYSA-N
MW312.46 g/mol
LogP2.97
Rot. Bonds6

About ethyl 3-hydroxy-3-(3-phenylsulfanylthiolan-3-yl)propanoate

ethyl 3-hydroxy-3-(3-phenylsulfanylthiolan-3-yl)propanoate (PubChem CID 10710269) has the molecular formula C15H20O3S2 and a molecular weight of 312.46 g/mol. Its IUPAC name is ethyl 3-hydroxy-3-(3-phenylsulfanylthiolan-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-3-(3-phenylsulfanylthiolan-3-yl)propanoate
PubChem CID10710269
Molecular FormulaC15H20O3S2
Molecular Weight312.46 g/mol
Exact Mass312.09
IUPAC Nameethyl 3-hydroxy-3-(3-phenylsulfanylthiolan-3-yl)propanoate
SMILESCCOC(=O)CC(O)C1(Sc2ccccc2)CCSC1
InChIInChI=1S/C15H20O3S2/c1-2-18-14(17)10-13(16)15(8-9-19-11-15)20-12-6-4-3-5-7-12/h3-7,13,16H,2,8-11H2,1H3
InChIKeyIPAOKIJMJSAVSJ-UHFFFAOYSA-N
XLogP2.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R,5R)-5-(2-hydroxyethyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580072
(3S,4R,5R)-5-(3-hydroxypropyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580073
(3S,4R,5R)-3-phenylsulfanyl-4,5-bis(prop-2-enyl)oxolan-2-one
CID 44580074
(3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580075
(3S,3aR,7aR)-3-phenylsulfanyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2-one
CID 44580076
2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetic acid
CID 44580728
(3S,4R,5R)-4-(2-hydroxyethyl)-3-phenylsulfanyl-5-propyloxolan-2-one
CID 44580774
(3R,4R,5S)-3-(4-fluorophenyl)sulfanyl-4-hydroxy-5-methyloxolan-2-one
CID 46930652
(3R,4R,5S)-3-(4-fluorophenyl)sulfanyl-4-hydroxy-5-propan-2-yloxolan-2-one
CID 46930653
Methyl 7-hydroxy-9-methyl-13-(phenylthio)-8-propionyl-10-tridecenoate
CID 5469500
Methyl 5-(4-fluorophenyl)sulfanyl-3-hydroxypentanoate
CID 69271989
3,3-Dimethyl-5-(phenylsulfanylmethyl)oxolan-2-one
CID 10082845

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-3-(3-phenylsulfanylthiolan-3-yl)propanoate?
The IUPAC name of ethyl 3-hydroxy-3-(3-phenylsulfanylthiolan-3-yl)propanoate (CID 10710269) is ethyl 3-hydroxy-3-(3-phenylsulfanylthiolan-3-yl)propanoate.
What is the SMILES notation for ethyl 3-hydroxy-3-(3-phenylsulfanylthiolan-3-yl)propanoate?
The canonical SMILES for ethyl 3-hydroxy-3-(3-phenylsulfanylthiolan-3-yl)propanoate is CCOC(=O)CC(O)C1(Sc2ccccc2)CCSC1.
What is the InChIKey of ethyl 3-hydroxy-3-(3-phenylsulfanylthiolan-3-yl)propanoate?
The InChIKey is IPAOKIJMJSAVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3S2/c1-2-18-14(17)10-13(16)15(8-9-19-11-15)20-12-6-4-3-5-7-12/h3-7,13,16H,2,8-11H2,1H3.
What are the key properties of ethyl 3-hydroxy-3-(3-phenylsulfanylthiolan-3-yl)propanoate?
ethyl 3-hydroxy-3-(3-phenylsulfanylthiolan-3-yl)propanoate has a molecular weight of 312.46 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-3-(3-phenylsulfanylthiolan-3-yl)propanoate is sourced from PubChem (CID 10710269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).