methyl 3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)sulfanylpropanoate

C16H18O4S — CID 118708957

IUPACmethyl 3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)sulfanylpropanoate
SMILESCOC(=O)CCSC1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C16H18O4S/c1-20-15(19)7-8-21-16-13(17)9-12(10-14(16)18)11-5-3-2-4-6-11/h2-6,12,17H,7-10H2,1H3
InChIKeySNEHSKLXEDCFTE-UHFFFAOYSA-N
MW306.38 g/mol
LogP3.20
Rot. Bonds5

About methyl 3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)sulfanylpropanoate

methyl 3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)sulfanylpropanoate (PubChem CID 118708957) has the molecular formula C16H18O4S and a molecular weight of 306.38 g/mol. Its IUPAC name is methyl 3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)sulfanylpropanoate
PubChem CID118708957
Molecular FormulaC16H18O4S
Molecular Weight306.38 g/mol
Exact Mass306.09
IUPAC Namemethyl 3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)sulfanylpropanoate
SMILESCOC(=O)CCSC1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C16H18O4S/c1-20-15(19)7-8-21-16-13(17)9-12(10-14(16)18)11-5-3-2-4-6-11/h2-6,12,17H,7-10H2,1H3
InChIKeySNEHSKLXEDCFTE-UHFFFAOYSA-N
XLogP3.20
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)sulfanylpropanoate?
The IUPAC name of methyl 3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)sulfanylpropanoate (CID 118708957) is methyl 3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)sulfanylpropanoate.
What is the SMILES notation for methyl 3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)sulfanylpropanoate?
The canonical SMILES for methyl 3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)sulfanylpropanoate is COC(=O)CCSC1=C(O)CC(c2ccccc2)CC1=O.
What is the InChIKey of methyl 3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)sulfanylpropanoate?
The InChIKey is SNEHSKLXEDCFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4S/c1-20-15(19)7-8-21-16-13(17)9-12(10-14(16)18)11-5-3-2-4-6-11/h2-6,12,17H,7-10H2,1H3.
What are the key properties of methyl 3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)sulfanylpropanoate?
methyl 3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)sulfanylpropanoate has a molecular weight of 306.38 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)sulfanylpropanoate is sourced from PubChem (CID 118708957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).