1,2,4,5-tetraethyl-3-methylsulfanyl-6-(2,3,5,6-tetraethyl-4-methylsulfanylphenyl)sulfanylbenzene

C30H46S3 — CID 139623438

IUPAC1,2,4,5-tetraethyl-3-methylsulfanyl-6-(2,3,5,6-tetraethyl-4-methylsulfanylphenyl)sulfanylbenzene
SMILESCCc1c(CC)c(Sc2c(CC)c(CC)c(SC)c(CC)c2CC)c(CC)c(CC)c1SC
InChIInChI=1S/C30H46S3/c1-11-19-23(15-5)29(24(16-6)20(12-2)27(19)31-9)33-30-25(17-7)21(13-3)28(32-10)22(14-4)26(30)18-8/h11-18H2,1-10H3
InChIKeyBQMHXWSAFHKSTF-UHFFFAOYSA-N
MW502.90 g/mol
LogP9.78
Rot. Bonds12

About 1,2,4,5-tetraethyl-3-methylsulfanyl-6-(2,3,5,6-tetraethyl-4-methylsulfanylphenyl)sulfanylbenzene

1,2,4,5-tetraethyl-3-methylsulfanyl-6-(2,3,5,6-tetraethyl-4-methylsulfanylphenyl)sulfanylbenzene (PubChem CID 139623438) has the molecular formula C30H46S3 and a molecular weight of 502.90 g/mol. Its IUPAC name is 1,2,4,5-tetraethyl-3-methylsulfanyl-6-(2,3,5,6-tetraethyl-4-methylsulfanylphenyl)sulfanylbenzene.

Molecular Properties

Compound Name1,2,4,5-tetraethyl-3-methylsulfanyl-6-(2,3,5,6-tetraethyl-4-methylsulfanylphenyl)sulfanylbenzene
PubChem CID139623438
Molecular FormulaC30H46S3
Molecular Weight502.90 g/mol
Exact Mass502.28
IUPAC Name1,2,4,5-tetraethyl-3-methylsulfanyl-6-(2,3,5,6-tetraethyl-4-methylsulfanylphenyl)sulfanylbenzene
SMILESCCc1c(CC)c(Sc2c(CC)c(CC)c(SC)c(CC)c2CC)c(CC)c(CC)c1SC
InChIInChI=1S/C30H46S3/c1-11-19-23(15-5)29(24(16-6)20(12-2)27(19)31-9)33-30-25(17-7)21(13-3)28(32-10)22(14-4)26(30)18-8/h11-18H2,1-10H3
InChIKeyBQMHXWSAFHKSTF-UHFFFAOYSA-N
XLogP9.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.90
LogP ≤ 59.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,2,4,5-tetraethyl-3-methylsulfanyl-6-(2,3,5,6-tetraethyl-4-methylsulfanylphenyl)sulfanylbenzene?
The IUPAC name of 1,2,4,5-tetraethyl-3-methylsulfanyl-6-(2,3,5,6-tetraethyl-4-methylsulfanylphenyl)sulfanylbenzene (CID 139623438) is 1,2,4,5-tetraethyl-3-methylsulfanyl-6-(2,3,5,6-tetraethyl-4-methylsulfanylphenyl)sulfanylbenzene.
What is the SMILES notation for 1,2,4,5-tetraethyl-3-methylsulfanyl-6-(2,3,5,6-tetraethyl-4-methylsulfanylphenyl)sulfanylbenzene?
The canonical SMILES for 1,2,4,5-tetraethyl-3-methylsulfanyl-6-(2,3,5,6-tetraethyl-4-methylsulfanylphenyl)sulfanylbenzene is CCc1c(CC)c(Sc2c(CC)c(CC)c(SC)c(CC)c2CC)c(CC)c(CC)c1SC.
What is the InChIKey of 1,2,4,5-tetraethyl-3-methylsulfanyl-6-(2,3,5,6-tetraethyl-4-methylsulfanylphenyl)sulfanylbenzene?
The InChIKey is BQMHXWSAFHKSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46S3/c1-11-19-23(15-5)29(24(16-6)20(12-2)27(19)31-9)33-30-25(17-7)21(13-3)28(32-10)22(14-4)26(30)18-8/h11-18H2,1-10H3.
What are the key properties of 1,2,4,5-tetraethyl-3-methylsulfanyl-6-(2,3,5,6-tetraethyl-4-methylsulfanylphenyl)sulfanylbenzene?
1,2,4,5-tetraethyl-3-methylsulfanyl-6-(2,3,5,6-tetraethyl-4-methylsulfanylphenyl)sulfanylbenzene has a molecular weight of 502.90 g/mol, XLogP of 9.78, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5-tetraethyl-3-methylsulfanyl-6-(2,3,5,6-tetraethyl-4-methylsulfanylphenyl)sulfanylbenzene is sourced from PubChem (CID 139623438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).