4-methylpentan-2-one;methylsulfinylmethane

C8H18O2S — CID 87495455

IUPAC4-methylpentan-2-one;methylsulfinylmethane
SMILESCC(=O)CC(C)C.CS(C)=O
InChIInChI=1S/C6H12O.C2H6OS/c1-5(2)4-6(3)7;1-4(2)3/h5H,4H2,1-3H3;1-2H3
InChIKeyYQNUSJXHKYBLST-UHFFFAOYSA-N
MW178.30 g/mol
LogP1.62
Rot. Bonds2

About 4-methylpentan-2-one;methylsulfinylmethane

4-methylpentan-2-one;methylsulfinylmethane (PubChem CID 87495455) has the molecular formula C8H18O2S and a molecular weight of 178.30 g/mol. Its IUPAC name is 4-methylpentan-2-one;methylsulfinylmethane.

Molecular Properties

Compound Name4-methylpentan-2-one;methylsulfinylmethane
PubChem CID87495455
Molecular FormulaC8H18O2S
Molecular Weight178.30 g/mol
Exact Mass178.10
IUPAC Name4-methylpentan-2-one;methylsulfinylmethane
SMILESCC(=O)CC(C)C.CS(C)=O
InChIInChI=1S/C6H12O.C2H6OS/c1-5(2)4-6(3)7;1-4(2)3/h5H,4H2,1-3H3;1-2H3
InChIKeyYQNUSJXHKYBLST-UHFFFAOYSA-N
XLogP1.62
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.30
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-methylpentan-2-one;methylsulfinylmethane with MolForge

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

Launch Full Analysis

Related Compounds

methanol;4-methylpentan-2-one;hydrate
CID 87964162
bis(cerium(3+));4-methylpentan-2-one;tris(oxygen(2-))
CID 158984879
4-methylpentan-2-one;propane
CID 22138072
bis(1-hydroxypropan-2-one);4-methylpentan-2-one
CID 88828646
3,3-dimethylbutan-2-one;4-methylpentan-2-one
CID 87718368
4-methylpentan-2-one;2,3,5,6-tetramethylheptan-4-one
CID 159810749
2-aminoethanol;4-methylpentan-2-one
CID 157060535
4-methylpentan-2-one;propane-1,2,3-triol
CID 88598058
2-methylpentan-3-one;4-methylpentan-2-one
CID 87147995
4-methylpentan-2-ol;4-methylpentan-2-one;molecular hydrogen
CID 158587419
cyclohexanone;4-methylpentan-2-one
CID 22995271
butan-2-one;hexan-2-one;4-methylpentan-2-one;propan-2-one
CID 161207963

Frequently Asked Questions

What is the IUPAC name of 4-methylpentan-2-one;methylsulfinylmethane?
The IUPAC name of 4-methylpentan-2-one;methylsulfinylmethane (CID 87495455) is 4-methylpentan-2-one;methylsulfinylmethane.
What is the SMILES notation for 4-methylpentan-2-one;methylsulfinylmethane?
The canonical SMILES for 4-methylpentan-2-one;methylsulfinylmethane is CC(=O)CC(C)C.CS(C)=O.
What is the InChIKey of 4-methylpentan-2-one;methylsulfinylmethane?
The InChIKey is YQNUSJXHKYBLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O.C2H6OS/c1-5(2)4-6(3)7;1-4(2)3/h5H,4H2,1-3H3;1-2H3.
What are the key properties of 4-methylpentan-2-one;methylsulfinylmethane?
4-methylpentan-2-one;methylsulfinylmethane has a molecular weight of 178.30 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentan-2-one;methylsulfinylmethane is sourced from PubChem (CID 87495455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).