methyl 3-[3-(hydroxymethyl)phenyl]sulfanylpropanoate

C11H14O3S — CID 66347189

IUPACmethyl 3-[3-(hydroxymethyl)phenyl]sulfanylpropanoate
SMILESCOC(=O)CCSc1cccc(CO)c1
InChIInChI=1S/C11H14O3S/c1-14-11(13)5-6-15-10-4-2-3-9(7-10)8-12/h2-4,7,12H,5-6,8H2,1H3
InChIKeyLUHBTIDDXKVLBD-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.83
Rot. Bonds5

About methyl 3-[3-(hydroxymethyl)phenyl]sulfanylpropanoate

methyl 3-[3-(hydroxymethyl)phenyl]sulfanylpropanoate (PubChem CID 66347189) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is methyl 3-[3-(hydroxymethyl)phenyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-(hydroxymethyl)phenyl]sulfanylpropanoate
PubChem CID66347189
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Namemethyl 3-[3-(hydroxymethyl)phenyl]sulfanylpropanoate
SMILESCOC(=O)CCSc1cccc(CO)c1
InChIInChI=1S/C11H14O3S/c1-14-11(13)5-6-15-10-4-2-3-9(7-10)8-12/h2-4,7,12H,5-6,8H2,1H3
InChIKeyLUHBTIDDXKVLBD-UHFFFAOYSA-N
XLogP1.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-3-[3-(hydroxymethyl)phenyl]sulfanylpropanamide
CID 66347205
methyl 3-(3-cyanophenyl)sulfanylpropanoate
CID 102818427
4-[3-(hydroxymethyl)phenyl]sulfanyl-N-methylbutanamide
CID 66349537
[3-(3-methylsulfonylpropylsulfanyl)phenyl]methanol
CID 66346984
methyl 3-[3-(4-methylpiperazin-1-yl)phenyl]sulfanylpropanoate
CID 163265357
[3-[2-(dimethylamino)ethylsulfanyl]phenyl]methanol
CID 66347194
(3-pentylsulfanylphenyl)methanol
CID 66347769
methyl 4-(3-acetylphenyl)sulfanylbutanoate
CID 64661097
methyl 3-(4-fluoro-3-methylphenyl)sulfanylpropanoate
CID 117034036
methyl 4-(3-formylphenyl)sulfanylbutanoate
CID 66355140
methyl 3-(4-aminophenyl)sulfanylpropanoate
CID 14790237
methyl 3-(4-amino-3-fluorophenyl)sulfanylpropanoate
CID 79141965

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(hydroxymethyl)phenyl]sulfanylpropanoate?
The IUPAC name of methyl 3-[3-(hydroxymethyl)phenyl]sulfanylpropanoate (CID 66347189) is methyl 3-[3-(hydroxymethyl)phenyl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[3-(hydroxymethyl)phenyl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[3-(hydroxymethyl)phenyl]sulfanylpropanoate is COC(=O)CCSc1cccc(CO)c1.
What is the InChIKey of methyl 3-[3-(hydroxymethyl)phenyl]sulfanylpropanoate?
The InChIKey is LUHBTIDDXKVLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S/c1-14-11(13)5-6-15-10-4-2-3-9(7-10)8-12/h2-4,7,12H,5-6,8H2,1H3.
What are the key properties of methyl 3-[3-(hydroxymethyl)phenyl]sulfanylpropanoate?
methyl 3-[3-(hydroxymethyl)phenyl]sulfanylpropanoate has a molecular weight of 226.30 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(hydroxymethyl)phenyl]sulfanylpropanoate is sourced from PubChem (CID 66347189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).