1,2-dimethyl-4-(2-phenylsulfanylethylsulfanyl)benzene

C16H18S2 — CID 79326651

IUPAC1,2-dimethyl-4-(2-phenylsulfanylethylsulfanyl)benzene
SMILESCc1ccc(SCCSc2ccccc2)cc1C
InChIInChI=1S/C16H18S2/c1-13-8-9-16(12-14(13)2)18-11-10-17-15-6-4-3-5-7-15/h3-9,12H,10-11H2,1-2H3
InChIKeyANMZJERVTVVVIZ-UHFFFAOYSA-N
MW274.45 g/mol
LogP5.19
Rot. Bonds5

About 1,2-dimethyl-4-(2-phenylsulfanylethylsulfanyl)benzene

1,2-dimethyl-4-(2-phenylsulfanylethylsulfanyl)benzene (PubChem CID 79326651) has the molecular formula C16H18S2 and a molecular weight of 274.45 g/mol. Its IUPAC name is 1,2-dimethyl-4-(2-phenylsulfanylethylsulfanyl)benzene.

Molecular Properties

Compound Name1,2-dimethyl-4-(2-phenylsulfanylethylsulfanyl)benzene
PubChem CID79326651
Molecular FormulaC16H18S2
Molecular Weight274.45 g/mol
Exact Mass274.08
IUPAC Name1,2-dimethyl-4-(2-phenylsulfanylethylsulfanyl)benzene
SMILESCc1ccc(SCCSc2ccccc2)cc1C
InChIInChI=1S/C16H18S2/c1-13-8-9-16(12-14(13)2)18-11-10-17-15-6-4-3-5-7-15/h3-9,12H,10-11H2,1-2H3
InChIKeyANMZJERVTVVVIZ-UHFFFAOYSA-N
XLogP5.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.45
LogP ≤ 55.19
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-propylsulfanylbenzene
CID 130694880
1-methyl-3-(2-phenylsulfanylethylsulfanyl)benzene
CID 79327094
2-[2-(3,4-dimethylphenyl)sulfanylethyl]aniline
CID 55079206
2-[2-(3,4-dimethylphenyl)sulfanylethoxy]ethanamine
CID 94684704
3-(3,4-dimethylphenyl)sulfanyl-N-[(1R)-1-phenylethyl]propanamide
CID 8573456
2-[2-(3,4-dimethylphenyl)sulfanylethyl-methylamino]propanoic acid
CID 119913278
N-[2-(3,4-dimethylphenyl)sulfanylethylideneamino]-N-methylaniline
CID 139637692
3-(2-phenylsulfanylethylsulfanyl)phenol
CID 104590604
N-[2-(3,4-dimethylphenyl)sulfanylethyl]-2-methoxyethanamine
CID 60719628
2-(4-methoxy-3-methylphenyl)sulfanyl-N-methylethanamine
CID 117032557
5-(3,4-dimethylphenyl)sulfanylpentanenitrile
CID 60701002
N-[2-(3,4-dimethylphenyl)sulfanylethyl]-N',N'-dimethylethane-1,2-diamine
CID 60694983

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-4-(2-phenylsulfanylethylsulfanyl)benzene?
The IUPAC name of 1,2-dimethyl-4-(2-phenylsulfanylethylsulfanyl)benzene (CID 79326651) is 1,2-dimethyl-4-(2-phenylsulfanylethylsulfanyl)benzene.
What is the SMILES notation for 1,2-dimethyl-4-(2-phenylsulfanylethylsulfanyl)benzene?
The canonical SMILES for 1,2-dimethyl-4-(2-phenylsulfanylethylsulfanyl)benzene is Cc1ccc(SCCSc2ccccc2)cc1C.
What is the InChIKey of 1,2-dimethyl-4-(2-phenylsulfanylethylsulfanyl)benzene?
The InChIKey is ANMZJERVTVVVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18S2/c1-13-8-9-16(12-14(13)2)18-11-10-17-15-6-4-3-5-7-15/h3-9,12H,10-11H2,1-2H3.
What are the key properties of 1,2-dimethyl-4-(2-phenylsulfanylethylsulfanyl)benzene?
1,2-dimethyl-4-(2-phenylsulfanylethylsulfanyl)benzene has a molecular weight of 274.45 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-4-(2-phenylsulfanylethylsulfanyl)benzene is sourced from PubChem (CID 79326651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).