1-[2,3-bis(phenylsulfanyl)phenyl]ethanone

C20H16OS2 — CID 150211220

IUPAC1-[2,3-bis(phenylsulfanyl)phenyl]ethanone
SMILESCC(=O)c1cccc(Sc2ccccc2)c1Sc1ccccc1
InChIInChI=1S/C20H16OS2/c1-15(21)18-13-8-14-19(22-16-9-4-2-5-10-16)20(18)23-17-11-6-3-7-12-17/h2-14H,1H3
InChIKeyFRNISIUWNXMTAL-UHFFFAOYSA-N
MW336.48 g/mol
LogP6.19
Rot. Bonds5

About 1-[2,3-bis(phenylsulfanyl)phenyl]ethanone

1-[2,3-bis(phenylsulfanyl)phenyl]ethanone (PubChem CID 150211220) has the molecular formula C20H16OS2 and a molecular weight of 336.48 g/mol. Its IUPAC name is 1-[2,3-bis(phenylsulfanyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2,3-bis(phenylsulfanyl)phenyl]ethanone
PubChem CID150211220
Molecular FormulaC20H16OS2
Molecular Weight336.48 g/mol
Exact Mass336.06
IUPAC Name1-[2,3-bis(phenylsulfanyl)phenyl]ethanone
SMILESCC(=O)c1cccc(Sc2ccccc2)c1Sc1ccccc1
InChIInChI=1S/C20H16OS2/c1-15(21)18-13-8-14-19(22-16-9-4-2-5-10-16)20(18)23-17-11-6-3-7-12-17/h2-14H,1H3
InChIKeyFRNISIUWNXMTAL-UHFFFAOYSA-N
XLogP6.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.48
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-acetyl-2-phenylsulfanylphenyl)-diphenylsulfanium
CID 87492787
3-acetyl-2-(4-chlorophenyl)sulfanylbenzoic acid
CID 91875813
2-(4-acetylphenyl)sulfanylbenzoic acid
CID 43627891
2-amino-3-phenylsulfanylbenzoic acid
CID 115547407
N,N-dimethyl-2-phenylsulfanylbenzamide
CID 21402688
2-acetyl-3-(4-chlorophenyl)sulfanylbenzoic acid
CID 91875777
2-phenylsulfanylbenzoic acid;2-phenylsulfanylbenzoyl chloride
CID 161226077
S-(2-acetylphenyl) ethanethioate
CID 118319809
1-[3-chloro-2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]ethanone
CID 130298426
1-(2-acetylphenyl)ethanone;methane
CID 158210616
1-(2-bromo-4-phenylsulfanylphenyl)ethanone
CID 66885963
(4-methylpiperazin-1-yl)-(2-phenylsulfanylphenyl)methanone
CID 827133

Frequently Asked Questions

What is the IUPAC name of 1-[2,3-bis(phenylsulfanyl)phenyl]ethanone?
The IUPAC name of 1-[2,3-bis(phenylsulfanyl)phenyl]ethanone (CID 150211220) is 1-[2,3-bis(phenylsulfanyl)phenyl]ethanone.
What is the SMILES notation for 1-[2,3-bis(phenylsulfanyl)phenyl]ethanone?
The canonical SMILES for 1-[2,3-bis(phenylsulfanyl)phenyl]ethanone is CC(=O)c1cccc(Sc2ccccc2)c1Sc1ccccc1.
What is the InChIKey of 1-[2,3-bis(phenylsulfanyl)phenyl]ethanone?
The InChIKey is FRNISIUWNXMTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16OS2/c1-15(21)18-13-8-14-19(22-16-9-4-2-5-10-16)20(18)23-17-11-6-3-7-12-17/h2-14H,1H3.
What are the key properties of 1-[2,3-bis(phenylsulfanyl)phenyl]ethanone?
1-[2,3-bis(phenylsulfanyl)phenyl]ethanone has a molecular weight of 336.48 g/mol, XLogP of 6.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-bis(phenylsulfanyl)phenyl]ethanone is sourced from PubChem (CID 150211220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).