bis(methylsulfanyl)methylbenzene

C9H12S2 — CID 586329

IUPACbis(methylsulfanyl)methylbenzene
SMILESCSC(SC)c1ccccc1
InChIInChI=1S/C9H12S2/c1-10-9(11-2)8-6-4-3-5-7-8/h3-7,9H,1-2H3
InChIKeyMNBBRXLSLIDMHY-UHFFFAOYSA-N
MW184.33 g/mol
LogP3.41
Rot. Bonds3

About bis(methylsulfanyl)methylbenzene

bis(methylsulfanyl)methylbenzene (PubChem CID 586329) has the molecular formula C9H12S2 and a molecular weight of 184.33 g/mol. Its IUPAC name is bis(methylsulfanyl)methylbenzene.

Molecular Properties

Compound Namebis(methylsulfanyl)methylbenzene
PubChem CID586329
Molecular FormulaC9H12S2
Molecular Weight184.33 g/mol
Exact Mass184.04
IUPAC Namebis(methylsulfanyl)methylbenzene
SMILESCSC(SC)c1ccccc1
InChIInChI=1S/C9H12S2/c1-10-9(11-2)8-6-4-3-5-7-8/h3-7,9H,1-2H3
InChIKeyMNBBRXLSLIDMHY-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 bis(methylsulfanyl)methylbenzene?
The IUPAC name of bis(methylsulfanyl)methylbenzene (CID 586329) is bis(methylsulfanyl)methylbenzene.
What is the SMILES notation for bis(methylsulfanyl)methylbenzene?
The canonical SMILES for bis(methylsulfanyl)methylbenzene is CSC(SC)c1ccccc1.
What is the InChIKey of bis(methylsulfanyl)methylbenzene?
The InChIKey is MNBBRXLSLIDMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12S2/c1-10-9(11-2)8-6-4-3-5-7-8/h3-7,9H,1-2H3.
What are the key properties of bis(methylsulfanyl)methylbenzene?
bis(methylsulfanyl)methylbenzene 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 bis(methylsulfanyl)methylbenzene is sourced from PubChem (CID 586329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).