2-[2-(2,6-dimethylphenyl)sulfanylethylsulfanyl]-1,3-dimethylbenzene

C18H22S2 — CID 54047328

IUPAC2-[2-(2,6-dimethylphenyl)sulfanylethylsulfanyl]-1,3-dimethylbenzene
SMILESCc1cccc(C)c1SCCSc1c(C)cccc1C
InChIInChI=1S/C18H22S2/c1-13-7-5-8-14(2)17(13)19-11-12-20-18-15(3)9-6-10-16(18)4/h5-10H,11-12H2,1-4H3
InChIKeyLQMDEZNPVSFPBQ-UHFFFAOYSA-N
MW302.51 g/mol
LogP5.80
Rot. Bonds5

About 2-[2-(2,6-dimethylphenyl)sulfanylethylsulfanyl]-1,3-dimethylbenzene

2-[2-(2,6-dimethylphenyl)sulfanylethylsulfanyl]-1,3-dimethylbenzene (PubChem CID 54047328) has the molecular formula C18H22S2 and a molecular weight of 302.51 g/mol. Its IUPAC name is 2-[2-(2,6-dimethylphenyl)sulfanylethylsulfanyl]-1,3-dimethylbenzene.

Molecular Properties

Compound Name2-[2-(2,6-dimethylphenyl)sulfanylethylsulfanyl]-1,3-dimethylbenzene
PubChem CID54047328
Molecular FormulaC18H22S2
Molecular Weight302.51 g/mol
Exact Mass302.12
IUPAC Name2-[2-(2,6-dimethylphenyl)sulfanylethylsulfanyl]-1,3-dimethylbenzene
SMILESCc1cccc(C)c1SCCSc1c(C)cccc1C
InChIInChI=1S/C18H22S2/c1-13-7-5-8-14(2)17(13)19-11-12-20-18-15(3)9-6-10-16(18)4/h5-10H,11-12H2,1-4H3
InChIKeyLQMDEZNPVSFPBQ-UHFFFAOYSA-N
XLogP5.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.51
LogP ≤ 55.80
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

3-(2,6-dimethylphenyl)sulfanylpropan-1-ol
CID 143590837
1,3-dimethyl-2-(2-nitroethylsulfanyl)benzene
CID 139608113
2-butylsulfanyl-3-methylaniline
CID 115551262
3-methyl-2-(2-methylsulfonylethylsulfanyl)aniline
CID 115551296
2-(2,6-dimethylphenyl)sulfanyl-1-phenylethanol
CID 122222813
1,3-dimethyl-2-(2-nitropropylsulfanyl)benzene
CID 139608089
2-(2-methoxyethylsulfanyl)-3-methylbenzonitrile
CID 107110812
2-[(2,6-dimethylphenyl)sulfanylmethoxy]ethyl-trimethylsilane
CID 171362122
3-methyl-2-(2-methylsulfonylethylsulfanyl)benzoic acid
CID 107112693
N'-hydroxy-3-methyl-2-propylsulfanylbenzenecarboximidamide
CID 107110903
2-butylsulfanyl-N'-hydroxy-3-methylbenzenecarboximidamide
CID 107110916
S-(2,6-dimethylphenyl) ethanethioate
CID 14148890

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-dimethylphenyl)sulfanylethylsulfanyl]-1,3-dimethylbenzene?
The IUPAC name of 2-[2-(2,6-dimethylphenyl)sulfanylethylsulfanyl]-1,3-dimethylbenzene (CID 54047328) is 2-[2-(2,6-dimethylphenyl)sulfanylethylsulfanyl]-1,3-dimethylbenzene.
What is the SMILES notation for 2-[2-(2,6-dimethylphenyl)sulfanylethylsulfanyl]-1,3-dimethylbenzene?
The canonical SMILES for 2-[2-(2,6-dimethylphenyl)sulfanylethylsulfanyl]-1,3-dimethylbenzene is Cc1cccc(C)c1SCCSc1c(C)cccc1C.
What is the InChIKey of 2-[2-(2,6-dimethylphenyl)sulfanylethylsulfanyl]-1,3-dimethylbenzene?
The InChIKey is LQMDEZNPVSFPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22S2/c1-13-7-5-8-14(2)17(13)19-11-12-20-18-15(3)9-6-10-16(18)4/h5-10H,11-12H2,1-4H3.
What are the key properties of 2-[2-(2,6-dimethylphenyl)sulfanylethylsulfanyl]-1,3-dimethylbenzene?
2-[2-(2,6-dimethylphenyl)sulfanylethylsulfanyl]-1,3-dimethylbenzene has a molecular weight of 302.51 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-dimethylphenyl)sulfanylethylsulfanyl]-1,3-dimethylbenzene is sourced from PubChem (CID 54047328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).