1-[4-(3-chloro-4-octoxyphenyl)sulfanylphenyl]ethanone

C22H27ClO2S — CID 118297057

IUPAC1-[4-(3-chloro-4-octoxyphenyl)sulfanylphenyl]ethanone
SMILESCCCCCCCCOc1ccc(Sc2ccc(C(C)=O)cc2)cc1Cl
InChIInChI=1S/C22H27ClO2S/c1-3-4-5-6-7-8-15-25-22-14-13-20(16-21(22)23)26-19-11-9-18(10-12-19)17(2)24/h9-14,16H,3-8,15H2,1-2H3
InChIKeyHAIYOHNYHDYILW-UHFFFAOYSA-N
MW390.98 g/mol
LogP7.43
Rot. Bonds11

About 1-[4-(3-chloro-4-octoxyphenyl)sulfanylphenyl]ethanone

1-[4-(3-chloro-4-octoxyphenyl)sulfanylphenyl]ethanone (PubChem CID 118297057) has the molecular formula C22H27ClO2S and a molecular weight of 390.98 g/mol. Its IUPAC name is 1-[4-(3-chloro-4-octoxyphenyl)sulfanylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-(3-chloro-4-octoxyphenyl)sulfanylphenyl]ethanone
PubChem CID118297057
Molecular FormulaC22H27ClO2S
Molecular Weight390.98 g/mol
Exact Mass390.14
IUPAC Name1-[4-(3-chloro-4-octoxyphenyl)sulfanylphenyl]ethanone
SMILESCCCCCCCCOc1ccc(Sc2ccc(C(C)=O)cc2)cc1Cl
InChIInChI=1S/C22H27ClO2S/c1-3-4-5-6-7-8-15-25-22-14-13-20(16-21(22)23)26-19-11-9-18(10-12-19)17(2)24/h9-14,16H,3-8,15H2,1-2H3
InChIKeyHAIYOHNYHDYILW-UHFFFAOYSA-N
XLogP7.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.98
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-octoxyphenyl)ethanone
CID 55223026
3-chloro-4-dodecoxybenzoic acid;hydrochloride
CID 67895180
1-(3,4-diheptoxyphenyl)ethanone
CID 23127596
1-[3,4-di(nonoxy)phenyl]ethanone
CID 23127426
3-chloro-4-dodecoxybenzamide
CID 172740881
2-chloro-4-methylsulfanyl-1-pentoxybenzene
CID 91657258
1-[4-(2-butoxyethoxy)-3-chlorophenyl]ethanone
CID 55132462
1-[3-chloro-4-(4,4-dimethylpentoxy)phenyl]ethanone
CID 114209497
1-[4-octoxy-3-(trifluoromethyl)phenyl]ethanone
CID 59384446
4-(3-chloro-4-hexadecoxybenzoyl)oxybenzoic acid
CID 91941140
3,4-di(tridecoxy)benzoic acid
CID 66940296
1-(3,4,5-triheptoxyphenyl)ethanone
CID 23127598

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloro-4-octoxyphenyl)sulfanylphenyl]ethanone?
The IUPAC name of 1-[4-(3-chloro-4-octoxyphenyl)sulfanylphenyl]ethanone (CID 118297057) is 1-[4-(3-chloro-4-octoxyphenyl)sulfanylphenyl]ethanone.
What is the SMILES notation for 1-[4-(3-chloro-4-octoxyphenyl)sulfanylphenyl]ethanone?
The canonical SMILES for 1-[4-(3-chloro-4-octoxyphenyl)sulfanylphenyl]ethanone is CCCCCCCCOc1ccc(Sc2ccc(C(C)=O)cc2)cc1Cl.
What is the InChIKey of 1-[4-(3-chloro-4-octoxyphenyl)sulfanylphenyl]ethanone?
The InChIKey is HAIYOHNYHDYILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClO2S/c1-3-4-5-6-7-8-15-25-22-14-13-20(16-21(22)23)26-19-11-9-18(10-12-19)17(2)24/h9-14,16H,3-8,15H2,1-2H3.
What are the key properties of 1-[4-(3-chloro-4-octoxyphenyl)sulfanylphenyl]ethanone?
1-[4-(3-chloro-4-octoxyphenyl)sulfanylphenyl]ethanone has a molecular weight of 390.98 g/mol, XLogP of 7.43, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloro-4-octoxyphenyl)sulfanylphenyl]ethanone is sourced from PubChem (CID 118297057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).