(2S)-2-(4-bromophenyl)-2-(3-methoxyphenyl)sulfanylacetaldehyde

C15H13BrO2S — CID 135263707

IUPAC(2S)-2-(4-bromophenyl)-2-(3-methoxyphenyl)sulfanylacetaldehyde
SMILESCOc1cccc(S[C@H](C=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C15H13BrO2S/c1-18-13-3-2-4-14(9-13)19-15(10-17)11-5-7-12(16)8-6-11/h2-10,15H,1H3/t15-/m1/s1
InChIKeyKFKCBWPCBIHKSI-OAHLLOKOSA-N
MW337.24 g/mol
LogP4.49
Rot. Bonds5

About (2S)-2-(4-bromophenyl)-2-(3-methoxyphenyl)sulfanylacetaldehyde

(2S)-2-(4-bromophenyl)-2-(3-methoxyphenyl)sulfanylacetaldehyde (PubChem CID 135263707) has the molecular formula C15H13BrO2S and a molecular weight of 337.24 g/mol. Its IUPAC name is (2S)-2-(4-bromophenyl)-2-(3-methoxyphenyl)sulfanylacetaldehyde.

Molecular Properties

Compound Name(2S)-2-(4-bromophenyl)-2-(3-methoxyphenyl)sulfanylacetaldehyde
PubChem CID135263707
Molecular FormulaC15H13BrO2S
Molecular Weight337.24 g/mol
Exact Mass335.98
IUPAC Name(2S)-2-(4-bromophenyl)-2-(3-methoxyphenyl)sulfanylacetaldehyde
SMILESCOc1cccc(S[C@H](C=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C15H13BrO2S/c1-18-13-3-2-4-14(9-13)19-15(10-17)11-5-7-12(16)8-6-11/h2-10,15H,1H3/t15-/m1/s1
InChIKeyKFKCBWPCBIHKSI-OAHLLOKOSA-N
XLogP4.49
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 ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-(4-bromophenyl)-2-(3-methoxyphenyl)sulfanylacetaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-methoxyphenyl)sulfanylethanol
CID 53443542
2-(3-methoxyphenyl)sulfanylpropanedioic acid
CID 19596217
N-[2-(3-methoxyphenyl)sulfanylpropyl]acetamide
CID 46935149
methyl 2-(4-bromophenyl)-2-(3-methoxyanilino)acetate
CID 60994307
2-(3-bromophenyl)sulfanyl-2-(3-methoxyphenyl)ethanamine
CID 62804598
(2R)-1-(3-methoxyphenyl)sulfanylpropan-2-ol
CID 106933261
(4-bromophenyl)-(3-methoxyphenyl)methanone
CID 2757032
2-(3-methoxyphenyl)sulfanyl-2-(4-methylphenyl)ethanamine
CID 55016420
N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 18903454
N-benzhydryl-2-(3-methoxyphenyl)sulfanylpropanamide
CID 55546559
N-[(4-bromophenyl)-phenylmethyl]-3-methoxybenzamide
CID 2952126
4-bromo-2-chloro-1-[(3-methoxyphenyl)sulfanylmethyl]benzene
CID 113471418

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-bromophenyl)-2-(3-methoxyphenyl)sulfanylacetaldehyde?
The IUPAC name of (2S)-2-(4-bromophenyl)-2-(3-methoxyphenyl)sulfanylacetaldehyde (CID 135263707) is (2S)-2-(4-bromophenyl)-2-(3-methoxyphenyl)sulfanylacetaldehyde.
What is the SMILES notation for (2S)-2-(4-bromophenyl)-2-(3-methoxyphenyl)sulfanylacetaldehyde?
The canonical SMILES for (2S)-2-(4-bromophenyl)-2-(3-methoxyphenyl)sulfanylacetaldehyde is COc1cccc(S[C@H](C=O)c2ccc(Br)cc2)c1.
What is the InChIKey of (2S)-2-(4-bromophenyl)-2-(3-methoxyphenyl)sulfanylacetaldehyde?
The InChIKey is KFKCBWPCBIHKSI-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H13BrO2S/c1-18-13-3-2-4-14(9-13)19-15(10-17)11-5-7-12(16)8-6-11/h2-10,15H,1H3/t15-/m1/s1.
What are the key properties of (2S)-2-(4-bromophenyl)-2-(3-methoxyphenyl)sulfanylacetaldehyde?
(2S)-2-(4-bromophenyl)-2-(3-methoxyphenyl)sulfanylacetaldehyde has a molecular weight of 337.24 g/mol, XLogP of 4.49, 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)-2-(3-methoxyphenyl)sulfanylacetaldehyde is sourced from PubChem (CID 135263707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).