4,4-dimethyl-1-(trideuteriomethylsulfanyl)pentane

C8H18S — CID 165063140

IUPAC4,4-dimethyl-1-(trideuteriomethylsulfanyl)pentane
SMILES[2H]C([2H])([2H])SCCCC(C)(C)C
InChIInChI=1S/C8H18S/c1-8(2,3)6-5-7-9-4/h5-7H2,1-4H3/i4D3
InChIKeyHMMDCPHRCZVDSM-GKOSEXJESA-N
MW149.32 g/mol
LogP3.18
Rot. Bonds4

About 4,4-dimethyl-1-(trideuteriomethylsulfanyl)pentane

4,4-dimethyl-1-(trideuteriomethylsulfanyl)pentane (PubChem CID 165063140) has the molecular formula C8H18S and a molecular weight of 149.32 g/mol. Its IUPAC name is 4,4-dimethyl-1-(trideuteriomethylsulfanyl)pentane.

Molecular Properties

Compound Name4,4-dimethyl-1-(trideuteriomethylsulfanyl)pentane
PubChem CID165063140
Molecular FormulaC8H18S
Molecular Weight149.32 g/mol
Exact Mass149.13
IUPAC Name4,4-dimethyl-1-(trideuteriomethylsulfanyl)pentane
SMILES[2H]C([2H])([2H])SCCCC(C)(C)C
InChIInChI=1S/C8H18S/c1-8(2,3)6-5-7-9-4/h5-7H2,1-4H3/i4D3
InChIKeyHMMDCPHRCZVDSM-GKOSEXJESA-N
XLogP3.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.32
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4,4-dimethyl-1-(trideuteriomethylsulfanyl)pentane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-(trideuteriomethylsulfanyl)pentane?
The IUPAC name of 4,4-dimethyl-1-(trideuteriomethylsulfanyl)pentane (CID 165063140) is 4,4-dimethyl-1-(trideuteriomethylsulfanyl)pentane.
What is the SMILES notation for 4,4-dimethyl-1-(trideuteriomethylsulfanyl)pentane?
The canonical SMILES for 4,4-dimethyl-1-(trideuteriomethylsulfanyl)pentane is [2H]C([2H])([2H])SCCCC(C)(C)C.
What is the InChIKey of 4,4-dimethyl-1-(trideuteriomethylsulfanyl)pentane?
The InChIKey is HMMDCPHRCZVDSM-GKOSEXJESA-N. The full InChI is InChI=1S/C8H18S/c1-8(2,3)6-5-7-9-4/h5-7H2,1-4H3/i4D3.
What are the key properties of 4,4-dimethyl-1-(trideuteriomethylsulfanyl)pentane?
4,4-dimethyl-1-(trideuteriomethylsulfanyl)pentane has a molecular weight of 149.32 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-(trideuteriomethylsulfanyl)pentane is sourced from PubChem (CID 165063140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).