(methyldisulfanyl)methylbenzene

C8H10S2 — CID 12779

IUPAC(methyldisulfanyl)methylbenzene
SMILESCSSCc1ccccc1
InChIInChI=1S/C8H10S2/c1-9-10-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKeyNWYGPVZOBBHKLI-UHFFFAOYSA-N
MW170.30 g/mol
LogP3.20
Rot. Bonds3

About (methyldisulfanyl)methylbenzene

(methyldisulfanyl)methylbenzene (PubChem CID 12779) has the molecular formula C8H10S2 and a molecular weight of 170.30 g/mol. Its IUPAC name is (methyldisulfanyl)methylbenzene.

Molecular Properties

Compound Name(methyldisulfanyl)methylbenzene
PubChem CID12779
Molecular FormulaC8H10S2
Molecular Weight170.30 g/mol
Exact Mass170.02
IUPAC Name(methyldisulfanyl)methylbenzene
SMILESCSSCc1ccccc1
InChIInChI=1S/C8H10S2/c1-9-10-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKeyNWYGPVZOBBHKLI-UHFFFAOYSA-N
XLogP3.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.30
LogP ≤ 53.20
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 (methyldisulfanyl)methylbenzene?
The IUPAC name of (methyldisulfanyl)methylbenzene (CID 12779) is (methyldisulfanyl)methylbenzene.
What is the SMILES notation for (methyldisulfanyl)methylbenzene?
The canonical SMILES for (methyldisulfanyl)methylbenzene is CSSCc1ccccc1.
What is the InChIKey of (methyldisulfanyl)methylbenzene?
The InChIKey is NWYGPVZOBBHKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10S2/c1-9-10-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3.
What are the key properties of (methyldisulfanyl)methylbenzene?
(methyldisulfanyl)methylbenzene has a molecular weight of 170.30 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (methyldisulfanyl)methylbenzene is sourced from PubChem (CID 12779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).