1-methyl-3-(2-phenylsulfanylethylsulfanyl)benzene

C15H16S2 — CID 79327094

IUPAC1-methyl-3-(2-phenylsulfanylethylsulfanyl)benzene
SMILESCc1cccc(SCCSc2ccccc2)c1
InChIInChI=1S/C15H16S2/c1-13-6-5-9-15(12-13)17-11-10-16-14-7-3-2-4-8-14/h2-9,12H,10-11H2,1H3
InChIKeyZMVZOEJLHBYEJO-UHFFFAOYSA-N
MW260.43 g/mol
LogP4.88
Rot. Bonds5

About 1-methyl-3-(2-phenylsulfanylethylsulfanyl)benzene

1-methyl-3-(2-phenylsulfanylethylsulfanyl)benzene (PubChem CID 79327094) has the molecular formula C15H16S2 and a molecular weight of 260.43 g/mol. Its IUPAC name is 1-methyl-3-(2-phenylsulfanylethylsulfanyl)benzene.

Molecular Properties

Compound Name1-methyl-3-(2-phenylsulfanylethylsulfanyl)benzene
PubChem CID79327094
Molecular FormulaC15H16S2
Molecular Weight260.43 g/mol
Exact Mass260.07
IUPAC Name1-methyl-3-(2-phenylsulfanylethylsulfanyl)benzene
SMILESCc1cccc(SCCSc2ccccc2)c1
InChIInChI=1S/C15H16S2/c1-13-6-5-9-15(12-13)17-11-10-16-14-7-3-2-4-8-14/h2-9,12H,10-11H2,1H3
InChIKeyZMVZOEJLHBYEJO-UHFFFAOYSA-N
XLogP4.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.43
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,2-dimethyl-4-(2-phenylsulfanylethylsulfanyl)benzene
CID 79326651
(1R)-1-(3-methylphenyl)-N-(2-phenylsulfanylethyl)ethanamine
CID 81360352
9-(3-methylphenyl)sulfanylnonane-1-thiol
CID 105344760
1-(5-chloropentylsulfanyl)-3-methylbenzene
CID 63498946
3-(2-phenylsulfanylethylsulfanyl)phenol
CID 104590604
2-(methylamino)-4-(3-methylphenyl)sulfanylbutanoic acid
CID 63033091
2-[2-(3-methylphenyl)sulfanylethoxy]aniline
CID 61243430
2-[2-(3-methylphenyl)sulfanylethoxy]ethanol
CID 61244346
1-(3,3-dimethoxypropylsulfanyl)-3-methylbenzene
CID 165440790
2-(methylamino)-4-(3-methylphenyl)sulfanylbutan-1-ol
CID 64806432
N-[2-(3-methylphenyl)sulfanylethyl]pentan-3-amine
CID 62580669
N-methyl-6-(3-methylphenyl)sulfanylhexan-3-amine
CID 106808414

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2-phenylsulfanylethylsulfanyl)benzene?
The IUPAC name of 1-methyl-3-(2-phenylsulfanylethylsulfanyl)benzene (CID 79327094) is 1-methyl-3-(2-phenylsulfanylethylsulfanyl)benzene.
What is the SMILES notation for 1-methyl-3-(2-phenylsulfanylethylsulfanyl)benzene?
The canonical SMILES for 1-methyl-3-(2-phenylsulfanylethylsulfanyl)benzene is Cc1cccc(SCCSc2ccccc2)c1.
What is the InChIKey of 1-methyl-3-(2-phenylsulfanylethylsulfanyl)benzene?
The InChIKey is ZMVZOEJLHBYEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16S2/c1-13-6-5-9-15(12-13)17-11-10-16-14-7-3-2-4-8-14/h2-9,12H,10-11H2,1H3.
What are the key properties of 1-methyl-3-(2-phenylsulfanylethylsulfanyl)benzene?
1-methyl-3-(2-phenylsulfanylethylsulfanyl)benzene has a molecular weight of 260.43 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2-phenylsulfanylethylsulfanyl)benzene is sourced from PubChem (CID 79327094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).