1-methoxy-3-[[(4-methylphenyl)disulfanyl]methyl]benzene

C15H16OS2 — CID 163750182

IUPAC1-methoxy-3-[[(4-methylphenyl)disulfanyl]methyl]benzene
SMILESCOc1cccc(CSSc2ccc(C)cc2)c1
InChIInChI=1S/C15H16OS2/c1-12-6-8-15(9-7-12)18-17-11-13-4-3-5-14(10-13)16-2/h3-10H,11H2,1-2H3
InChIKeyLPHWOHPKEDTZON-UHFFFAOYSA-N
MW276.43 g/mol
LogP4.94
Rot. Bonds5

About 1-methoxy-3-[[(4-methylphenyl)disulfanyl]methyl]benzene

1-methoxy-3-[[(4-methylphenyl)disulfanyl]methyl]benzene (PubChem CID 163750182) has the molecular formula C15H16OS2 and a molecular weight of 276.43 g/mol. Its IUPAC name is 1-methoxy-3-[[(4-methylphenyl)disulfanyl]methyl]benzene.

Molecular Properties

Compound Name1-methoxy-3-[[(4-methylphenyl)disulfanyl]methyl]benzene
PubChem CID163750182
Molecular FormulaC15H16OS2
Molecular Weight276.43 g/mol
Exact Mass276.06
IUPAC Name1-methoxy-3-[[(4-methylphenyl)disulfanyl]methyl]benzene
SMILESCOc1cccc(CSSc2ccc(C)cc2)c1
InChIInChI=1S/C15H16OS2/c1-12-6-8-15(9-7-12)18-17-11-13-4-3-5-14(10-13)16-2/h3-10H,11H2,1-2H3
InChIKeyLPHWOHPKEDTZON-UHFFFAOYSA-N
XLogP4.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.43
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-methoxyphenyl)methyl thiohypochlorite
CID 153381003
N-[(3-methoxyphenyl)methyl]-4-methylaniline
CID 23255337
5-[(3-methoxyphenyl)methylsulfanyl]pyridin-2-amine
CID 43302210
[1-(3-methoxyphenyl)-3-(4-methylphenyl)sulfanylpropan-2-yl]hydrazine
CID 105237018
1-[1-bromo-2-(3-methoxyphenyl)ethyl]-4-methylbenzene
CID 63437571
1-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-4-methylbenzene
CID 66033705
2-[(3-methoxyphenyl)methyl]-3-(4-methylphenyl)propan-1-amine
CID 62503999
1-ethyl-3-methoxybenzene;hydrofluoride
CID 174493623
(3-methoxyphenyl)methanethiol
CID 10749403
(3-methoxyphenyl)(113C)methanol
CID 11593446
1-methoxy-3-propylbenzene
CID 14270128
(4-methylphenyl) 3-(3-methoxyphenyl)propanoate
CID 78829897

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-[[(4-methylphenyl)disulfanyl]methyl]benzene?
The IUPAC name of 1-methoxy-3-[[(4-methylphenyl)disulfanyl]methyl]benzene (CID 163750182) is 1-methoxy-3-[[(4-methylphenyl)disulfanyl]methyl]benzene.
What is the SMILES notation for 1-methoxy-3-[[(4-methylphenyl)disulfanyl]methyl]benzene?
The canonical SMILES for 1-methoxy-3-[[(4-methylphenyl)disulfanyl]methyl]benzene is COc1cccc(CSSc2ccc(C)cc2)c1.
What is the InChIKey of 1-methoxy-3-[[(4-methylphenyl)disulfanyl]methyl]benzene?
The InChIKey is LPHWOHPKEDTZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16OS2/c1-12-6-8-15(9-7-12)18-17-11-13-4-3-5-14(10-13)16-2/h3-10H,11H2,1-2H3.
What are the key properties of 1-methoxy-3-[[(4-methylphenyl)disulfanyl]methyl]benzene?
1-methoxy-3-[[(4-methylphenyl)disulfanyl]methyl]benzene has a molecular weight of 276.43 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-[[(4-methylphenyl)disulfanyl]methyl]benzene is sourced from PubChem (CID 163750182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).