1-methyl-4-[3-(4-methylphenyl)sulfanyloxyprop-1-ynoxysulfanyl]benzene

C17H16O2S2 — CID 175113707

IUPAC1-methyl-4-[3-(4-methylphenyl)sulfanyloxyprop-1-ynoxysulfanyl]benzene
SMILESCc1ccc(SOC#CCOSc2ccc(C)cc2)cc1
InChIInChI=1S/C17H16O2S2/c1-14-4-8-16(9-5-14)20-18-12-3-13-19-21-17-10-6-15(2)7-11-17/h4-11H,12H2,1-2H3
InChIKeyLKLRMGHYSCHNIM-UHFFFAOYSA-N
MW316.45 g/mol
LogP5.01
Rot. Bonds5

About 1-methyl-4-[3-(4-methylphenyl)sulfanyloxyprop-1-ynoxysulfanyl]benzene

1-methyl-4-[3-(4-methylphenyl)sulfanyloxyprop-1-ynoxysulfanyl]benzene (PubChem CID 175113707) has the molecular formula C17H16O2S2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 1-methyl-4-[3-(4-methylphenyl)sulfanyloxyprop-1-ynoxysulfanyl]benzene.

Molecular Properties

Compound Name1-methyl-4-[3-(4-methylphenyl)sulfanyloxyprop-1-ynoxysulfanyl]benzene
PubChem CID175113707
Molecular FormulaC17H16O2S2
Molecular Weight316.45 g/mol
Exact Mass316.06
IUPAC Name1-methyl-4-[3-(4-methylphenyl)sulfanyloxyprop-1-ynoxysulfanyl]benzene
SMILESCc1ccc(SOC#CCOSc2ccc(C)cc2)cc1
InChIInChI=1S/C17H16O2S2/c1-14-4-8-16(9-5-14)20-18-12-3-13-19-21-17-10-6-15(2)7-11-17/h4-11H,12H2,1-2H3
InChIKeyLKLRMGHYSCHNIM-UHFFFAOYSA-N
XLogP5.01
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.45
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3-(4-methylphenyl)sulfanyloxyprop-1-ynoxysulfanyl]benzene?
The IUPAC name of 1-methyl-4-[3-(4-methylphenyl)sulfanyloxyprop-1-ynoxysulfanyl]benzene (CID 175113707) is 1-methyl-4-[3-(4-methylphenyl)sulfanyloxyprop-1-ynoxysulfanyl]benzene.
What is the SMILES notation for 1-methyl-4-[3-(4-methylphenyl)sulfanyloxyprop-1-ynoxysulfanyl]benzene?
The canonical SMILES for 1-methyl-4-[3-(4-methylphenyl)sulfanyloxyprop-1-ynoxysulfanyl]benzene is Cc1ccc(SOC#CCOSc2ccc(C)cc2)cc1.
What is the InChIKey of 1-methyl-4-[3-(4-methylphenyl)sulfanyloxyprop-1-ynoxysulfanyl]benzene?
The InChIKey is LKLRMGHYSCHNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O2S2/c1-14-4-8-16(9-5-14)20-18-12-3-13-19-21-17-10-6-15(2)7-11-17/h4-11H,12H2,1-2H3.
What are the key properties of 1-methyl-4-[3-(4-methylphenyl)sulfanyloxyprop-1-ynoxysulfanyl]benzene?
1-methyl-4-[3-(4-methylphenyl)sulfanyloxyprop-1-ynoxysulfanyl]benzene has a molecular weight of 316.45 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3-(4-methylphenyl)sulfanyloxyprop-1-ynoxysulfanyl]benzene is sourced from PubChem (CID 175113707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).