methyl 3-(4-hydroxyphenyl)sulfanyl-2-methylpropanoate

C11H14O3S — CID 61030599

IUPACmethyl 3-(4-hydroxyphenyl)sulfanyl-2-methylpropanoate
SMILESCOC(=O)C(C)CSc1ccc(O)cc1
InChIInChI=1S/C11H14O3S/c1-8(11(13)14-2)7-15-10-5-3-9(12)4-6-10/h3-6,8,12H,7H2,1-2H3
InChIKeyUHHDFBVRSZBMPV-UHFFFAOYSA-N
MW226.30 g/mol
LogP2.29
Rot. Bonds4

About methyl 3-(4-hydroxyphenyl)sulfanyl-2-methylpropanoate

methyl 3-(4-hydroxyphenyl)sulfanyl-2-methylpropanoate (PubChem CID 61030599) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is methyl 3-(4-hydroxyphenyl)sulfanyl-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(4-hydroxyphenyl)sulfanyl-2-methylpropanoate
PubChem CID61030599
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Namemethyl 3-(4-hydroxyphenyl)sulfanyl-2-methylpropanoate
SMILESCOC(=O)C(C)CSc1ccc(O)cc1
InChIInChI=1S/C11H14O3S/c1-8(11(13)14-2)7-15-10-5-3-9(12)4-6-10/h3-6,8,12H,7H2,1-2H3
InChIKeyUHHDFBVRSZBMPV-UHFFFAOYSA-N
XLogP2.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-methyl-3-[4-(propan-2-ylsulfamoyl)phenyl]sulfanylpropanoate
CID 66113345
4-(2-hydroxy-3-methoxypropyl)sulfanylphenol
CID 63930264
methyl 2-[[2-(4-hydroxyphenyl)sulfanylacetyl]amino]-3-methylpentanoate
CID 61031463
methyl (2R)-3-(2-methoxyphenyl)sulfanyl-2-methylpropanoate
CID 59809197
methyl 3-hydroxy-3-(4-hydroxyphenyl)-2-methylpropanoate
CID 62393477
methyl (2R)-2-acetamido-3-phenylsulfanylpropanoate
CID 2723737
methyl 3-phenylsulfanyl-2-(phenylsulfanylmethyl)propanoate
CID 13347330
methyl 2-methyl-3-pyridazin-3-ylsulfanylpropanoate
CID 66115358
methyl 2-bromo-3-(4-bromophenyl)sulfanylpropanoate
CID 81091387
methyl 3-[(3-carbamoyl-2-pyridinyl)sulfanyl]-2-methylpropanoate
CID 66112894
methyl 2-methyl-3-quinolin-4-ylsulfanylpropanoate
CID 66115356
methyl 2-methyl-3-(2-methylsulfonylphenyl)sulfanylpropanoate
CID 66114446

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-hydroxyphenyl)sulfanyl-2-methylpropanoate?
The IUPAC name of methyl 3-(4-hydroxyphenyl)sulfanyl-2-methylpropanoate (CID 61030599) is methyl 3-(4-hydroxyphenyl)sulfanyl-2-methylpropanoate.
What is the SMILES notation for methyl 3-(4-hydroxyphenyl)sulfanyl-2-methylpropanoate?
The canonical SMILES for methyl 3-(4-hydroxyphenyl)sulfanyl-2-methylpropanoate is COC(=O)C(C)CSc1ccc(O)cc1.
What is the InChIKey of methyl 3-(4-hydroxyphenyl)sulfanyl-2-methylpropanoate?
The InChIKey is UHHDFBVRSZBMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S/c1-8(11(13)14-2)7-15-10-5-3-9(12)4-6-10/h3-6,8,12H,7H2,1-2H3.
What are the key properties of methyl 3-(4-hydroxyphenyl)sulfanyl-2-methylpropanoate?
methyl 3-(4-hydroxyphenyl)sulfanyl-2-methylpropanoate has a molecular weight of 226.30 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-hydroxyphenyl)sulfanyl-2-methylpropanoate is sourced from PubChem (CID 61030599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).