2-methoxy-3-phenylpropanethioic S-acid

C10H12O2S — CID 154225885

IUPAC2-methoxy-3-phenylpropanethioic S-acid
SMILESCOC(Cc1ccccc1)C(=O)S
InChIInChI=1S/C10H12O2S/c1-12-9(10(11)13)7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,11,13)
InChIKeyDLXOFFRAJJKSAK-UHFFFAOYSA-N
MW196.27 g/mol
LogP1.70
Rot. Bonds4

About 2-methoxy-3-phenylpropanethioic S-acid

2-methoxy-3-phenylpropanethioic S-acid (PubChem CID 154225885) has the molecular formula C10H12O2S and a molecular weight of 196.27 g/mol. Its IUPAC name is 2-methoxy-3-phenylpropanethioic S-acid.

Molecular Properties

Compound Name2-methoxy-3-phenylpropanethioic S-acid
PubChem CID154225885
Molecular FormulaC10H12O2S
Molecular Weight196.27 g/mol
Exact Mass196.06
IUPAC Name2-methoxy-3-phenylpropanethioic S-acid
SMILESCOC(Cc1ccccc1)C(=O)S
InChIInChI=1S/C10H12O2S/c1-12-9(10(11)13)7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,11,13)
InChIKeyDLXOFFRAJJKSAK-UHFFFAOYSA-N
XLogP1.70
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-methoxy-3-phenylpropanoic acid
CID 72942339
2-methoxy-1,5-diphenylpentan-3-one
CID 50994790
2-methoxy-3-phenyl-N-[(1S)-1-phenylethyl]propanamide
CID 102395814
(2R)-2-(methoxycarbonylamino)-3-phenylpropanethioic S-acid
CID 149453247
3-phenyl-2-sulfanylpropanethioic S-acid
CID 87523491
2-(1-carboxy-2-phenylethoxy)-3-phenylpropanoic acid
CID 142766053
(2S)-2-hydroxy-3-phenylpropanethioic S-acid
CID 21114760
2-(2-methoxyethoxy)-3-phenylpropanoic acid
CID 10176890
(2S)-2-iodo-3-phenylpropanethioic S-acid
CID 97303799
3-methoxybutan-2-one;3-methoxy-5-methylhexan-2-one;3-methoxy-4-phenylbutan-2-one
CID 159455035
strontium;hydride;2-methoxy-3-(4-phenylmethoxyphenyl)propanoic acid
CID 173177558
3-aminooxy-4-phenylbutan-2-one
CID 177137013

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-phenylpropanethioic S-acid?
The IUPAC name of 2-methoxy-3-phenylpropanethioic S-acid (CID 154225885) is 2-methoxy-3-phenylpropanethioic S-acid.
What is the SMILES notation for 2-methoxy-3-phenylpropanethioic S-acid?
The canonical SMILES for 2-methoxy-3-phenylpropanethioic S-acid is COC(Cc1ccccc1)C(=O)S.
What is the InChIKey of 2-methoxy-3-phenylpropanethioic S-acid?
The InChIKey is DLXOFFRAJJKSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S/c1-12-9(10(11)13)7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,11,13).
What are the key properties of 2-methoxy-3-phenylpropanethioic S-acid?
2-methoxy-3-phenylpropanethioic S-acid has a molecular weight of 196.27 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-phenylpropanethioic S-acid is sourced from PubChem (CID 154225885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).