1-methylsulfanyl-4-(trideuteriomethylsulfanyl)benzene

C8H10S2 — CID 10797313

IUPAC1-methylsulfanyl-4-(trideuteriomethylsulfanyl)benzene
SMILES[2H]C([2H])([2H])Sc1ccc(SC)cc1
InChIInChI=1S/C8H10S2/c1-9-7-3-5-8(10-2)6-4-7/h3-6H,1-2H3/i1D3
InChIKeyCVZBYEKCIDMLRV-FIBGUPNXSA-N
MW173.32 g/mol
LogP3.13
Rot. Bonds3

About 1-methylsulfanyl-4-(trideuteriomethylsulfanyl)benzene

1-methylsulfanyl-4-(trideuteriomethylsulfanyl)benzene (PubChem CID 10797313) has the molecular formula C8H10S2 and a molecular weight of 173.32 g/mol. Its IUPAC name is 1-methylsulfanyl-4-(trideuteriomethylsulfanyl)benzene.

Molecular Properties

Compound Name1-methylsulfanyl-4-(trideuteriomethylsulfanyl)benzene
PubChem CID10797313
Molecular FormulaC8H10S2
Molecular Weight173.32 g/mol
Exact Mass173.04
IUPAC Name1-methylsulfanyl-4-(trideuteriomethylsulfanyl)benzene
SMILES[2H]C([2H])([2H])Sc1ccc(SC)cc1
InChIInChI=1S/C8H10S2/c1-9-7-3-5-8(10-2)6-4-7/h3-6H,1-2H3/i1D3
InChIKeyCVZBYEKCIDMLRV-FIBGUPNXSA-N
XLogP3.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.32
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanyl-4-(trideuteriomethylsulfanyl)benzene?
The IUPAC name of 1-methylsulfanyl-4-(trideuteriomethylsulfanyl)benzene (CID 10797313) is 1-methylsulfanyl-4-(trideuteriomethylsulfanyl)benzene.
What is the SMILES notation for 1-methylsulfanyl-4-(trideuteriomethylsulfanyl)benzene?
The canonical SMILES for 1-methylsulfanyl-4-(trideuteriomethylsulfanyl)benzene is [2H]C([2H])([2H])Sc1ccc(SC)cc1.
What is the InChIKey of 1-methylsulfanyl-4-(trideuteriomethylsulfanyl)benzene?
The InChIKey is CVZBYEKCIDMLRV-FIBGUPNXSA-N. The full InChI is InChI=1S/C8H10S2/c1-9-7-3-5-8(10-2)6-4-7/h3-6H,1-2H3/i1D3.
What are the key properties of 1-methylsulfanyl-4-(trideuteriomethylsulfanyl)benzene?
1-methylsulfanyl-4-(trideuteriomethylsulfanyl)benzene has a molecular weight of 173.32 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanyl-4-(trideuteriomethylsulfanyl)benzene is sourced from PubChem (CID 10797313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).