(2S)-2-(4-bromophenyl)sulfanyl-2-methoxy-1-phenylethanone

C15H13BrO2S — CID 139088856

IUPAC(2S)-2-(4-bromophenyl)sulfanyl-2-methoxy-1-phenylethanone
SMILESCO[C@@H](Sc1ccc(Br)cc1)C(=O)c1ccccc1
InChIInChI=1S/C15H13BrO2S/c1-18-15(14(17)11-5-3-2-4-6-11)19-13-9-7-12(16)8-10-13/h2-10,15H,1H3/t15-/m0/s1
InChIKeySBFSIPKRVKTHRL-HNNXBMFYSA-N
MW337.24 g/mol
LogP4.40
Rot. Bonds5

About (2S)-2-(4-bromophenyl)sulfanyl-2-methoxy-1-phenylethanone

(2S)-2-(4-bromophenyl)sulfanyl-2-methoxy-1-phenylethanone (PubChem CID 139088856) has the molecular formula C15H13BrO2S and a molecular weight of 337.24 g/mol. Its IUPAC name is (2S)-2-(4-bromophenyl)sulfanyl-2-methoxy-1-phenylethanone.

Molecular Properties

Compound Name(2S)-2-(4-bromophenyl)sulfanyl-2-methoxy-1-phenylethanone
PubChem CID139088856
Molecular FormulaC15H13BrO2S
Molecular Weight337.24 g/mol
Exact Mass335.98
IUPAC Name(2S)-2-(4-bromophenyl)sulfanyl-2-methoxy-1-phenylethanone
SMILESCO[C@@H](Sc1ccc(Br)cc1)C(=O)c1ccccc1
InChIInChI=1S/C15H13BrO2S/c1-18-15(14(17)11-5-3-2-4-6-11)19-13-9-7-12(16)8-10-13/h2-10,15H,1H3/t15-/m0/s1
InChIKeySBFSIPKRVKTHRL-HNNXBMFYSA-N
XLogP4.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.24
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-((4-Bromophenyl)thio)-1-(4-methylphenyl)-1-propanone
CID 3664287
3-[(4-Bromophenyl)sulfanyl]-1-(4-fluorophenyl)-1-propanone
CID 5005182
1-(4-Bromophenyl)-3-[(4-bromophenyl)sulfanyl]-1-propanone
CID 5151036
(2S)-1-(4-bromophenyl)-2-methoxy-2-(trifluoromethylsulfanyl)ethanone
CID 162415860
(2-Oxo-2-phenyl-1-phenylsulfanylethyl) acetate
CID 13068881
2-Methoxy-1-phenyl-2-(phenylsulfanyl)ethan-1-one
CID 12935811
2-[(4-Bromophenyl)sulfanyl]-1-phenylethan-1-one
CID 13078057
2-Methoxy-1-phenyl-2-(phenylsulfonyl)ethanone
CID 15556726
2-(4-Bromophenyl)-2-oxoethyl (cyclohexylsulfanyl)acetate
CID 998238
2-Oxo-2-phenylethyl 3-[(4-bromophenyl)sulfonyl]propanoate
CID 2268838
2-(4-Bromophenyl)sulfinyl-1-phenylethanone
CID 64638686
[1-(4-Bromophenyl)sulfanyl-2-oxo-2-phenylethyl] acetate
CID 134955560

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-bromophenyl)sulfanyl-2-methoxy-1-phenylethanone?
The IUPAC name of (2S)-2-(4-bromophenyl)sulfanyl-2-methoxy-1-phenylethanone (CID 139088856) is (2S)-2-(4-bromophenyl)sulfanyl-2-methoxy-1-phenylethanone.
What is the SMILES notation for (2S)-2-(4-bromophenyl)sulfanyl-2-methoxy-1-phenylethanone?
The canonical SMILES for (2S)-2-(4-bromophenyl)sulfanyl-2-methoxy-1-phenylethanone is CO[C@@H](Sc1ccc(Br)cc1)C(=O)c1ccccc1.
What is the InChIKey of (2S)-2-(4-bromophenyl)sulfanyl-2-methoxy-1-phenylethanone?
The InChIKey is SBFSIPKRVKTHRL-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H13BrO2S/c1-18-15(14(17)11-5-3-2-4-6-11)19-13-9-7-12(16)8-10-13/h2-10,15H,1H3/t15-/m0/s1.
What are the key properties of (2S)-2-(4-bromophenyl)sulfanyl-2-methoxy-1-phenylethanone?
(2S)-2-(4-bromophenyl)sulfanyl-2-methoxy-1-phenylethanone has a molecular weight of 337.24 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromophenyl)sulfanyl-2-methoxy-1-phenylethanone is sourced from PubChem (CID 139088856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).