2-[4-(3-phenylmethoxyphenyl)sulfanylphenyl]acetyl chloride

C21H17ClO2S — CID 87260314

IUPAC2-[4-(3-phenylmethoxyphenyl)sulfanylphenyl]acetyl chloride
SMILESO=C(Cl)Cc1ccc(Sc2cccc(OCc3ccccc3)c2)cc1
InChIInChI=1S/C21H17ClO2S/c22-21(23)13-16-9-11-19(12-10-16)25-20-8-4-7-18(14-20)24-15-17-5-2-1-3-6-17/h1-12,14H,13,15H2
InChIKeyKNCSIKXWQPTLEO-UHFFFAOYSA-N
MW368.89 g/mol
LogP5.72
Rot. Bonds7

About 2-[4-(3-phenylmethoxyphenyl)sulfanylphenyl]acetyl chloride

2-[4-(3-phenylmethoxyphenyl)sulfanylphenyl]acetyl chloride (PubChem CID 87260314) has the molecular formula C21H17ClO2S and a molecular weight of 368.89 g/mol. Its IUPAC name is 2-[4-(3-phenylmethoxyphenyl)sulfanylphenyl]acetyl chloride.

Molecular Properties

Compound Name2-[4-(3-phenylmethoxyphenyl)sulfanylphenyl]acetyl chloride
PubChem CID87260314
Molecular FormulaC21H17ClO2S
Molecular Weight368.89 g/mol
Exact Mass368.06
IUPAC Name2-[4-(3-phenylmethoxyphenyl)sulfanylphenyl]acetyl chloride
SMILESO=C(Cl)Cc1ccc(Sc2cccc(OCc3ccccc3)c2)cc1
InChIInChI=1S/C21H17ClO2S/c22-21(23)13-16-9-11-19(12-10-16)25-20-8-4-7-18(14-20)24-15-17-5-2-1-3-6-17/h1-12,14H,13,15H2
InChIKeyKNCSIKXWQPTLEO-UHFFFAOYSA-N
XLogP5.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.89
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3-phenylmethoxyphenyl)sulfanylphenyl]ethanone
CID 58014066
3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propan-1-ol
CID 59837293
1-amino-4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methylbutan-1-ol
CID 141165630
2-[4-(phenoxymethyl)phenyl]acetic acid
CID 12832053
2-(3-phenoxyphenyl)acetyl chloride
CID 12940116
2-(4-methylphenyl)-1-(3-phenylmethoxyphenyl)ethanone
CID 10543442
2-(3-ethoxyphenyl)acetyl chloride
CID 22994163
5-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]-5-(methylsulfanylmethyl)pyrrolidin-2-one
CID 59383843
2-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]butane-1,4-diol;hydrochloride
CID 23078200
[(2S)-2-amino-2-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-3-hydroxypropyl] dihydrogen phosphate
CID 134597140
2-[4-[(3-ethoxyphenoxy)methyl]phenyl]acetic acid
CID 105344950
2-(4-benzylphenyl)acetyl chloride
CID 18187385

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-phenylmethoxyphenyl)sulfanylphenyl]acetyl chloride?
The IUPAC name of 2-[4-(3-phenylmethoxyphenyl)sulfanylphenyl]acetyl chloride (CID 87260314) is 2-[4-(3-phenylmethoxyphenyl)sulfanylphenyl]acetyl chloride.
What is the SMILES notation for 2-[4-(3-phenylmethoxyphenyl)sulfanylphenyl]acetyl chloride?
The canonical SMILES for 2-[4-(3-phenylmethoxyphenyl)sulfanylphenyl]acetyl chloride is O=C(Cl)Cc1ccc(Sc2cccc(OCc3ccccc3)c2)cc1.
What is the InChIKey of 2-[4-(3-phenylmethoxyphenyl)sulfanylphenyl]acetyl chloride?
The InChIKey is KNCSIKXWQPTLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClO2S/c22-21(23)13-16-9-11-19(12-10-16)25-20-8-4-7-18(14-20)24-15-17-5-2-1-3-6-17/h1-12,14H,13,15H2.
What are the key properties of 2-[4-(3-phenylmethoxyphenyl)sulfanylphenyl]acetyl chloride?
2-[4-(3-phenylmethoxyphenyl)sulfanylphenyl]acetyl chloride has a molecular weight of 368.89 g/mol, XLogP of 5.72, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-phenylmethoxyphenyl)sulfanylphenyl]acetyl chloride is sourced from PubChem (CID 87260314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).