1,2,3,4,5-pentadeuterio-6-(methyldisulfanyl)benzene

C7H8S2 — CID 10464615

IUPAC1,2,3,4,5-pentadeuterio-6-(methyldisulfanyl)benzene
SMILES[2H]c1c([2H])c([2H])c(SSC)c([2H])c1[2H]
InChIInChI=1S/C7H8S2/c1-8-9-7-5-3-2-4-6-7/h2-6H,1H3/i2D,3D,4D,5D,6D
InChIKeyLMSQHVXHZCNJEP-VIQYUKPQSA-N
MW161.31 g/mol
LogP3.06
Rot. Bonds2

About 1,2,3,4,5-pentadeuterio-6-(methyldisulfanyl)benzene

1,2,3,4,5-pentadeuterio-6-(methyldisulfanyl)benzene (PubChem CID 10464615) has the molecular formula C7H8S2 and a molecular weight of 161.31 g/mol. Its IUPAC name is 1,2,3,4,5-pentadeuterio-6-(methyldisulfanyl)benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentadeuterio-6-(methyldisulfanyl)benzene
PubChem CID10464615
Molecular FormulaC7H8S2
Molecular Weight161.31 g/mol
Exact Mass161.04
IUPAC Name1,2,3,4,5-pentadeuterio-6-(methyldisulfanyl)benzene
SMILES[2H]c1c([2H])c([2H])c(SSC)c([2H])c1[2H]
InChIInChI=1S/C7H8S2/c1-8-9-7-5-3-2-4-6-7/h2-6H,1H3/i2D,3D,4D,5D,6D
InChIKeyLMSQHVXHZCNJEP-VIQYUKPQSA-N
XLogP3.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.31
LogP ≤ 53.06
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 1,2,3,4,5-pentadeuterio-6-(methyldisulfanyl)benzene?
The IUPAC name of 1,2,3,4,5-pentadeuterio-6-(methyldisulfanyl)benzene (CID 10464615) is 1,2,3,4,5-pentadeuterio-6-(methyldisulfanyl)benzene.
What is the SMILES notation for 1,2,3,4,5-pentadeuterio-6-(methyldisulfanyl)benzene?
The canonical SMILES for 1,2,3,4,5-pentadeuterio-6-(methyldisulfanyl)benzene is [2H]c1c([2H])c([2H])c(SSC)c([2H])c1[2H].
What is the InChIKey of 1,2,3,4,5-pentadeuterio-6-(methyldisulfanyl)benzene?
The InChIKey is LMSQHVXHZCNJEP-VIQYUKPQSA-N. The full InChI is InChI=1S/C7H8S2/c1-8-9-7-5-3-2-4-6-7/h2-6H,1H3/i2D,3D,4D,5D,6D.
What are the key properties of 1,2,3,4,5-pentadeuterio-6-(methyldisulfanyl)benzene?
1,2,3,4,5-pentadeuterio-6-(methyldisulfanyl)benzene has a molecular weight of 161.31 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentadeuterio-6-(methyldisulfanyl)benzene is sourced from PubChem (CID 10464615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).