(3-methoxyphenyl)methyl 3-phenyl-2-sulfanylpropanoate

C17H18O3S — CID 107018262

IUPAC(3-methoxyphenyl)methyl 3-phenyl-2-sulfanylpropanoate
SMILESCOc1cccc(COC(=O)C(S)Cc2ccccc2)c1
InChIInChI=1S/C17H18O3S/c1-19-15-9-5-8-14(10-15)12-20-17(18)16(21)11-13-6-3-2-4-7-13/h2-10,16,21H,11-12H2,1H3
InChIKeyUQAJPXJMTACDLE-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.28
Rot. Bonds6

About (3-methoxyphenyl)methyl 3-phenyl-2-sulfanylpropanoate

(3-methoxyphenyl)methyl 3-phenyl-2-sulfanylpropanoate (PubChem CID 107018262) has the molecular formula C17H18O3S and a molecular weight of 302.40 g/mol. Its IUPAC name is (3-methoxyphenyl)methyl 3-phenyl-2-sulfanylpropanoate.

Molecular Properties

Compound Name(3-methoxyphenyl)methyl 3-phenyl-2-sulfanylpropanoate
PubChem CID107018262
Molecular FormulaC17H18O3S
Molecular Weight302.40 g/mol
Exact Mass302.10
IUPAC Name(3-methoxyphenyl)methyl 3-phenyl-2-sulfanylpropanoate
SMILESCOc1cccc(COC(=O)C(S)Cc2ccccc2)c1
InChIInChI=1S/C17H18O3S/c1-19-15-9-5-8-14(10-15)12-20-17(18)16(21)11-13-6-3-2-4-7-13/h2-10,16,21H,11-12H2,1H3
InChIKeyUQAJPXJMTACDLE-UHFFFAOYSA-N
XLogP3.28
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3-methoxyphenyl)methyl 2-amino-3-phenylpropanoate
CID 61280030
benzyl (2R)-2-hydroxy-3-(3-methoxyphenyl)propanoate
CID 54541379
(3-methoxyphenyl)methyl 2-amino-2-phenylacetate
CID 61277984
(3-methoxyphenyl)methyl 3-amino-2-phenylpropanoate
CID 62879024
(3-methoxyphenyl)methyl (2R)-2-amino-4-hydroxybutanoate
CID 107825319
(3-methoxyphenyl)methyl (2S)-2-amino-3-methylbutanoate
CID 61277798
(3-methoxyphenyl)methyl 2-sulfanylacetate
CID 107018257
(3-methoxyphenyl)methyl 2-amino-3-methoxypropanoate
CID 81084881
(3-methoxyphenyl)methyl 2-hydroxyprop-2-enoate
CID 174537082
benzyl N-[(3-methoxyphenyl)methyl]carbamate
CID 110779928
2-[(3-methoxyphenyl)methoxy]prop-1-en-1-one
CID 134874113
3-[(3-methoxyphenyl)methoxy]butanoic acid
CID 43536105

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)methyl 3-phenyl-2-sulfanylpropanoate?
The IUPAC name of (3-methoxyphenyl)methyl 3-phenyl-2-sulfanylpropanoate (CID 107018262) is (3-methoxyphenyl)methyl 3-phenyl-2-sulfanylpropanoate.
What is the SMILES notation for (3-methoxyphenyl)methyl 3-phenyl-2-sulfanylpropanoate?
The canonical SMILES for (3-methoxyphenyl)methyl 3-phenyl-2-sulfanylpropanoate is COc1cccc(COC(=O)C(S)Cc2ccccc2)c1.
What is the InChIKey of (3-methoxyphenyl)methyl 3-phenyl-2-sulfanylpropanoate?
The InChIKey is UQAJPXJMTACDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3S/c1-19-15-9-5-8-14(10-15)12-20-17(18)16(21)11-13-6-3-2-4-7-13/h2-10,16,21H,11-12H2,1H3.
What are the key properties of (3-methoxyphenyl)methyl 3-phenyl-2-sulfanylpropanoate?
(3-methoxyphenyl)methyl 3-phenyl-2-sulfanylpropanoate has a molecular weight of 302.40 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)methyl 3-phenyl-2-sulfanylpropanoate is sourced from PubChem (CID 107018262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).