1,1-dimethoxy-3-methyl-2-methylsulfanylbutane

C8H18O2S — CID 10352252

IUPAC1,1-dimethoxy-3-methyl-2-methylsulfanylbutane
SMILESCOC(OC)C(SC)C(C)C
InChIInChI=1S/C8H18O2S/c1-6(2)7(11-5)8(9-3)10-4/h6-8H,1-5H3
InChIKeyQKOYETDVVVUNKI-UHFFFAOYSA-N
MW178.30 g/mol
LogP1.99
Rot. Bonds5

About 1,1-dimethoxy-3-methyl-2-methylsulfanylbutane

1,1-dimethoxy-3-methyl-2-methylsulfanylbutane (PubChem CID 10352252) has the molecular formula C8H18O2S and a molecular weight of 178.30 g/mol. Its IUPAC name is 1,1-dimethoxy-3-methyl-2-methylsulfanylbutane.

Molecular Properties

Compound Name1,1-dimethoxy-3-methyl-2-methylsulfanylbutane
PubChem CID10352252
Molecular FormulaC8H18O2S
Molecular Weight178.30 g/mol
Exact Mass178.10
IUPAC Name1,1-dimethoxy-3-methyl-2-methylsulfanylbutane
SMILESCOC(OC)C(SC)C(C)C
InChIInChI=1S/C8H18O2S/c1-6(2)7(11-5)8(9-3)10-4/h6-8H,1-5H3
InChIKeyQKOYETDVVVUNKI-UHFFFAOYSA-N
XLogP1.99
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.30
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1,1-dimethoxy-3-methyl-2-methylsulfanylbutane 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 1,1-dimethoxy-3-methyl-2-methylsulfanylbutane?
The IUPAC name of 1,1-dimethoxy-3-methyl-2-methylsulfanylbutane (CID 10352252) is 1,1-dimethoxy-3-methyl-2-methylsulfanylbutane.
What is the SMILES notation for 1,1-dimethoxy-3-methyl-2-methylsulfanylbutane?
The canonical SMILES for 1,1-dimethoxy-3-methyl-2-methylsulfanylbutane is COC(OC)C(SC)C(C)C.
What is the InChIKey of 1,1-dimethoxy-3-methyl-2-methylsulfanylbutane?
The InChIKey is QKOYETDVVVUNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O2S/c1-6(2)7(11-5)8(9-3)10-4/h6-8H,1-5H3.
What are the key properties of 1,1-dimethoxy-3-methyl-2-methylsulfanylbutane?
1,1-dimethoxy-3-methyl-2-methylsulfanylbutane has a molecular weight of 178.30 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethoxy-3-methyl-2-methylsulfanylbutane is sourced from PubChem (CID 10352252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).