1-methyl-4-(methylsulfanylmethylsulfanyl)benzene

C9H12S2 — CID 4590298

IUPAC1-methyl-4-(methylsulfanylmethylsulfanyl)benzene
SMILESCSCSc1ccc(C)cc1
InChIInChI=1S/C9H12S2/c1-8-3-5-9(6-4-8)11-7-10-2/h3-6H,7H2,1-2H3
InChIKeyVWJRMPDZVCTYRP-UHFFFAOYSA-N
MW184.33 g/mol
LogP3.41
Rot. Bonds3

About 1-methyl-4-(methylsulfanylmethylsulfanyl)benzene

1-methyl-4-(methylsulfanylmethylsulfanyl)benzene (PubChem CID 4590298) has the molecular formula C9H12S2 and a molecular weight of 184.33 g/mol. Its IUPAC name is 1-methyl-4-(methylsulfanylmethylsulfanyl)benzene.

Molecular Properties

Compound Name1-methyl-4-(methylsulfanylmethylsulfanyl)benzene
PubChem CID4590298
Molecular FormulaC9H12S2
Molecular Weight184.33 g/mol
Exact Mass184.04
IUPAC Name1-methyl-4-(methylsulfanylmethylsulfanyl)benzene
SMILESCSCSc1ccc(C)cc1
InChIInChI=1S/C9H12S2/c1-8-3-5-9(6-4-8)11-7-10-2/h3-6H,7H2,1-2H3
InChIKeyVWJRMPDZVCTYRP-UHFFFAOYSA-N
XLogP3.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.33
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(methylsulfanylmethylsulfanyl)benzene?
The IUPAC name of 1-methyl-4-(methylsulfanylmethylsulfanyl)benzene (CID 4590298) is 1-methyl-4-(methylsulfanylmethylsulfanyl)benzene.
What is the SMILES notation for 1-methyl-4-(methylsulfanylmethylsulfanyl)benzene?
The canonical SMILES for 1-methyl-4-(methylsulfanylmethylsulfanyl)benzene is CSCSc1ccc(C)cc1.
What is the InChIKey of 1-methyl-4-(methylsulfanylmethylsulfanyl)benzene?
The InChIKey is VWJRMPDZVCTYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12S2/c1-8-3-5-9(6-4-8)11-7-10-2/h3-6H,7H2,1-2H3.
What are the key properties of 1-methyl-4-(methylsulfanylmethylsulfanyl)benzene?
1-methyl-4-(methylsulfanylmethylsulfanyl)benzene has a molecular weight of 184.33 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(methylsulfanylmethylsulfanyl)benzene is sourced from PubChem (CID 4590298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).