1-[1,1-bis(phenylsulfanyl)ethyl]-4-methoxybenzene

C21H20OS2 — CID 102387106

IUPAC1-[1,1-bis(phenylsulfanyl)ethyl]-4-methoxybenzene
SMILESCOc1ccc(C(C)(Sc2ccccc2)Sc2ccccc2)cc1
InChIInChI=1S/C21H20OS2/c1-21(23-19-9-5-3-6-10-19,24-20-11-7-4-8-12-20)17-13-15-18(22-2)16-14-17/h3-16H,1-2H3
InChIKeyYVFCEZNPBISZOZ-UHFFFAOYSA-N
MW352.52 g/mol
LogP6.45
Rot. Bonds6

About 1-[1,1-bis(phenylsulfanyl)ethyl]-4-methoxybenzene

1-[1,1-bis(phenylsulfanyl)ethyl]-4-methoxybenzene (PubChem CID 102387106) has the molecular formula C21H20OS2 and a molecular weight of 352.52 g/mol. Its IUPAC name is 1-[1,1-bis(phenylsulfanyl)ethyl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[1,1-bis(phenylsulfanyl)ethyl]-4-methoxybenzene
PubChem CID102387106
Molecular FormulaC21H20OS2
Molecular Weight352.52 g/mol
Exact Mass352.10
IUPAC Name1-[1,1-bis(phenylsulfanyl)ethyl]-4-methoxybenzene
SMILESCOc1ccc(C(C)(Sc2ccccc2)Sc2ccccc2)cc1
InChIInChI=1S/C21H20OS2/c1-21(23-19-9-5-3-6-10-19,24-20-11-7-4-8-12-20)17-13-15-18(22-2)16-14-17/h3-16H,1-2H3
InChIKeyYVFCEZNPBISZOZ-UHFFFAOYSA-N
XLogP6.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 56.45
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

(1S)-1-(4-methoxyphenyl)-1-phenylethanamine
CID 93047943
1-methoxy-4-[4-(2-phenylpropan-2-yl)phenoxy]benzene
CID 175430407
1-(2,2-difluoro-2-phenylsulfanylethyl)-4-methoxybenzene
CID 132608190
1-hydroxy-1-(4-methoxyphenyl)-1-phenylpropan-2-one
CID 141100176
1-methoxy-4-phenylsulfanyloxysulfanylbenzene
CID 57195769
(4-methoxyphenyl)-diphenylmethanamine
CID 21477757
1-(4-methoxyphenyl)-1,2,2-triphenylethane-1,2-diol
CID 70611668
[bis(4-methoxyphenyl)-phenylmethyl]-λ2-stannane
CID 174814552
1-methoxy-4-[[(4-methoxyphenyl)-diphenylmethyl]sulfanyloxysulfanyl-diphenylmethyl]benzene
CID 66864456
2,2-difluoro-1-(4-methoxyphenyl)-2-phenylsulfanylethanol
CID 11572951
1-tert-butyl-4-[(4-methoxyphenyl)-phenylmethyl]benzene
CID 102293623
2-(4-methoxyphenyl)-2-phenylpropanenitrile
CID 175950796

Frequently Asked Questions

What is the IUPAC name of 1-[1,1-bis(phenylsulfanyl)ethyl]-4-methoxybenzene?
The IUPAC name of 1-[1,1-bis(phenylsulfanyl)ethyl]-4-methoxybenzene (CID 102387106) is 1-[1,1-bis(phenylsulfanyl)ethyl]-4-methoxybenzene.
What is the SMILES notation for 1-[1,1-bis(phenylsulfanyl)ethyl]-4-methoxybenzene?
The canonical SMILES for 1-[1,1-bis(phenylsulfanyl)ethyl]-4-methoxybenzene is COc1ccc(C(C)(Sc2ccccc2)Sc2ccccc2)cc1.
What is the InChIKey of 1-[1,1-bis(phenylsulfanyl)ethyl]-4-methoxybenzene?
The InChIKey is YVFCEZNPBISZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20OS2/c1-21(23-19-9-5-3-6-10-19,24-20-11-7-4-8-12-20)17-13-15-18(22-2)16-14-17/h3-16H,1-2H3.
What are the key properties of 1-[1,1-bis(phenylsulfanyl)ethyl]-4-methoxybenzene?
1-[1,1-bis(phenylsulfanyl)ethyl]-4-methoxybenzene has a molecular weight of 352.52 g/mol, XLogP of 6.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1-bis(phenylsulfanyl)ethyl]-4-methoxybenzene is sourced from PubChem (CID 102387106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).