1,2,3-trimethyl-4-(2,3,4-trimethylphenyl)sulfanyloxysulfanylbenzene

C18H22OS2 — CID 174547072

IUPAC1,2,3-trimethyl-4-(2,3,4-trimethylphenyl)sulfanyloxysulfanylbenzene
SMILESCc1ccc(SOSc2ccc(C)c(C)c2C)c(C)c1C
InChIInChI=1S/C18H22OS2/c1-11-7-9-17(15(5)13(11)3)20-19-21-18-10-8-12(2)14(4)16(18)6/h7-10H,1-6H3
InChIKeyKATCNFKTCOXLHC-UHFFFAOYSA-N
MW318.51 g/mol
LogP6.27
Rot. Bonds4

About 1,2,3-trimethyl-4-(2,3,4-trimethylphenyl)sulfanyloxysulfanylbenzene

1,2,3-trimethyl-4-(2,3,4-trimethylphenyl)sulfanyloxysulfanylbenzene (PubChem CID 174547072) has the molecular formula C18H22OS2 and a molecular weight of 318.51 g/mol. Its IUPAC name is 1,2,3-trimethyl-4-(2,3,4-trimethylphenyl)sulfanyloxysulfanylbenzene.

Molecular Properties

Compound Name1,2,3-trimethyl-4-(2,3,4-trimethylphenyl)sulfanyloxysulfanylbenzene
PubChem CID174547072
Molecular FormulaC18H22OS2
Molecular Weight318.51 g/mol
Exact Mass318.11
IUPAC Name1,2,3-trimethyl-4-(2,3,4-trimethylphenyl)sulfanyloxysulfanylbenzene
SMILESCc1ccc(SOSc2ccc(C)c(C)c2C)c(C)c1C
InChIInChI=1S/C18H22OS2/c1-11-7-9-17(15(5)13(11)3)20-19-21-18-10-8-12(2)14(4)16(18)6/h7-10H,1-6H3
InChIKeyKATCNFKTCOXLHC-UHFFFAOYSA-N
XLogP6.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.51
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-trimethyl-4-(2,3,4-trimethylphenyl)sulfanyloxysulfanylbenzene?
The IUPAC name of 1,2,3-trimethyl-4-(2,3,4-trimethylphenyl)sulfanyloxysulfanylbenzene (CID 174547072) is 1,2,3-trimethyl-4-(2,3,4-trimethylphenyl)sulfanyloxysulfanylbenzene.
What is the SMILES notation for 1,2,3-trimethyl-4-(2,3,4-trimethylphenyl)sulfanyloxysulfanylbenzene?
The canonical SMILES for 1,2,3-trimethyl-4-(2,3,4-trimethylphenyl)sulfanyloxysulfanylbenzene is Cc1ccc(SOSc2ccc(C)c(C)c2C)c(C)c1C.
What is the InChIKey of 1,2,3-trimethyl-4-(2,3,4-trimethylphenyl)sulfanyloxysulfanylbenzene?
The InChIKey is KATCNFKTCOXLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22OS2/c1-11-7-9-17(15(5)13(11)3)20-19-21-18-10-8-12(2)14(4)16(18)6/h7-10H,1-6H3.
What are the key properties of 1,2,3-trimethyl-4-(2,3,4-trimethylphenyl)sulfanyloxysulfanylbenzene?
1,2,3-trimethyl-4-(2,3,4-trimethylphenyl)sulfanyloxysulfanylbenzene has a molecular weight of 318.51 g/mol, XLogP of 6.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethyl-4-(2,3,4-trimethylphenyl)sulfanyloxysulfanylbenzene is sourced from PubChem (CID 174547072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).