1-methyl-3-[(3-methylphenyl)disulfanyl]benzene

C14H14S2 — CID 10999352

IUPAC1-methyl-3-[(3-methylphenyl)disulfanyl]benzene
SMILESCc1cccc(SSc2cccc(C)c2)c1
InChIInChI=1S/C14H14S2/c1-11-5-3-7-13(9-11)15-16-14-8-4-6-12(2)10-14/h3-10H,1-2H3
InChIKeyVDWYKAMPKIFOIO-UHFFFAOYSA-N
MW246.40 g/mol
LogP5.10
Rot. Bonds3

About 1-methyl-3-[(3-methylphenyl)disulfanyl]benzene

1-methyl-3-[(3-methylphenyl)disulfanyl]benzene (PubChem CID 10999352) has the molecular formula C14H14S2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 1-methyl-3-[(3-methylphenyl)disulfanyl]benzene.

Molecular Properties

Compound Name1-methyl-3-[(3-methylphenyl)disulfanyl]benzene
PubChem CID10999352
Molecular FormulaC14H14S2
Molecular Weight246.40 g/mol
Exact Mass246.05
IUPAC Name1-methyl-3-[(3-methylphenyl)disulfanyl]benzene
SMILESCc1cccc(SSc2cccc(C)c2)c1
InChIInChI=1S/C14H14S2/c1-11-5-3-7-13(9-11)15-16-14-8-4-6-12(2)10-14/h3-10H,1-2H3
InChIKeyVDWYKAMPKIFOIO-UHFFFAOYSA-N
XLogP5.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.40
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(3-methylphenyl)disulfanyl]benzene?
The IUPAC name of 1-methyl-3-[(3-methylphenyl)disulfanyl]benzene (CID 10999352) is 1-methyl-3-[(3-methylphenyl)disulfanyl]benzene.
What is the SMILES notation for 1-methyl-3-[(3-methylphenyl)disulfanyl]benzene?
The canonical SMILES for 1-methyl-3-[(3-methylphenyl)disulfanyl]benzene is Cc1cccc(SSc2cccc(C)c2)c1.
What is the InChIKey of 1-methyl-3-[(3-methylphenyl)disulfanyl]benzene?
The InChIKey is VDWYKAMPKIFOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14S2/c1-11-5-3-7-13(9-11)15-16-14-8-4-6-12(2)10-14/h3-10H,1-2H3.
What are the key properties of 1-methyl-3-[(3-methylphenyl)disulfanyl]benzene?
1-methyl-3-[(3-methylphenyl)disulfanyl]benzene has a molecular weight of 246.40 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(3-methylphenyl)disulfanyl]benzene is sourced from PubChem (CID 10999352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).