(2R)-2-methoxy-2-phenylethanethioic S-acid

C9H10O2S — CID 10910184

IUPAC(2R)-2-methoxy-2-phenylethanethioic S-acid
SMILESCO[C@@H](C(=O)S)c1ccccc1
InChIInChI=1S/C9H10O2S/c1-11-8(9(10)12)7-5-3-2-4-6-7/h2-6,8H,1H3,(H,10,12)/t8-/m1/s1
InChIKeyAIEYAQYHZORRJA-MRVPVSSYSA-N
MW182.24 g/mol
LogP1.83
Rot. Bonds3

About (2R)-2-methoxy-2-phenylethanethioic S-acid

(2R)-2-methoxy-2-phenylethanethioic S-acid (PubChem CID 10910184) has the molecular formula C9H10O2S and a molecular weight of 182.24 g/mol. Its IUPAC name is (2R)-2-methoxy-2-phenylethanethioic S-acid.

Molecular Properties

Compound Name(2R)-2-methoxy-2-phenylethanethioic S-acid
PubChem CID10910184
Molecular FormulaC9H10O2S
Molecular Weight182.24 g/mol
Exact Mass182.04
IUPAC Name(2R)-2-methoxy-2-phenylethanethioic S-acid
SMILESCO[C@@H](C(=O)S)c1ccccc1
InChIInChI=1S/C9H10O2S/c1-11-8(9(10)12)7-5-3-2-4-6-7/h2-6,8H,1H3,(H,10,12)/t8-/m1/s1
InChIKeyAIEYAQYHZORRJA-MRVPVSSYSA-N
XLogP1.83
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 51.83
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

CID 59883683
CID 59883683
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CID 4569340
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N-hydroxy-2-methoxy-2-phenylacetamide
CID 14200442
(2S)-2-[(2-methoxy-2-phenylacetyl)amino]propanoic acid
CID 78986376
1-methoxy-4-methyl-1-phenylpentan-2-one
CID 86204563
3-ethyl-1-methoxy-1-phenylpentan-2-one
CID 116751408
(2R)-2-methoxy-2-(4-phenylphenyl)acetic acid
CID 124603467
(2S)-2-methoxy-2-phenyl-N-[(1R)-1-phenylethyl]acetamide
CID 10378386
2-methoxy-1,2-diphenylethanone;1-phenylethanone
CID 159117865
N-(2-amino-2-oxoethoxy)-2-methoxy-2-phenylacetamide
CID 112551118
(2R)-3-[[(2S)-2-methoxy-2-phenylacetyl]amino]-2-phenylpropanoic acid
CID 124724861

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methoxy-2-phenylethanethioic S-acid?
The IUPAC name of (2R)-2-methoxy-2-phenylethanethioic S-acid (CID 10910184) is (2R)-2-methoxy-2-phenylethanethioic S-acid.
What is the SMILES notation for (2R)-2-methoxy-2-phenylethanethioic S-acid?
The canonical SMILES for (2R)-2-methoxy-2-phenylethanethioic S-acid is CO[C@@H](C(=O)S)c1ccccc1.
What is the InChIKey of (2R)-2-methoxy-2-phenylethanethioic S-acid?
The InChIKey is AIEYAQYHZORRJA-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H10O2S/c1-11-8(9(10)12)7-5-3-2-4-6-7/h2-6,8H,1H3,(H,10,12)/t8-/m1/s1.
What are the key properties of (2R)-2-methoxy-2-phenylethanethioic S-acid?
(2R)-2-methoxy-2-phenylethanethioic S-acid has a molecular weight of 182.24 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methoxy-2-phenylethanethioic S-acid is sourced from PubChem (CID 10910184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).