methyl 2-methyl-2-(3-methyl-3-phenylmethoxybutoxy)propanedithioate

C17H26O2S2 — CID 126498724

IUPACmethyl 2-methyl-2-(3-methyl-3-phenylmethoxybutoxy)propanedithioate
SMILESCSC(=S)C(C)(C)OCCC(C)(C)OCc1ccccc1
InChIInChI=1S/C17H26O2S2/c1-16(2,19-13-14-9-7-6-8-10-14)11-12-18-17(3,4)15(20)21-5/h6-10H,11-13H2,1-5H3
InChIKeyLPKDHLDRCFBJEM-UHFFFAOYSA-N
MW326.53 g/mol
LogP4.86
Rot. Bonds8

About methyl 2-methyl-2-(3-methyl-3-phenylmethoxybutoxy)propanedithioate

methyl 2-methyl-2-(3-methyl-3-phenylmethoxybutoxy)propanedithioate (PubChem CID 126498724) has the molecular formula C17H26O2S2 and a molecular weight of 326.53 g/mol. Its IUPAC name is methyl 2-methyl-2-(3-methyl-3-phenylmethoxybutoxy)propanedithioate.

Molecular Properties

Compound Namemethyl 2-methyl-2-(3-methyl-3-phenylmethoxybutoxy)propanedithioate
PubChem CID126498724
Molecular FormulaC17H26O2S2
Molecular Weight326.53 g/mol
Exact Mass326.14
IUPAC Namemethyl 2-methyl-2-(3-methyl-3-phenylmethoxybutoxy)propanedithioate
SMILESCSC(=S)C(C)(C)OCCC(C)(C)OCc1ccccc1
InChIInChI=1S/C17H26O2S2/c1-16(2,19-13-14-9-7-6-8-10-14)11-12-18-17(3,4)15(20)21-5/h6-10H,11-13H2,1-5H3
InChIKeyLPKDHLDRCFBJEM-UHFFFAOYSA-N
XLogP4.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.53
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-methyl-2-(3-methyl-3-phenylmethoxybutoxy)propanedithioate 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

2-methylhexan-2-yloxymethylbenzene
CID 134222440
(2-methyl-2-phenylmethoxypropyl)benzene
CID 86203864
ethane;2,4,4-trimethylpentan-2-yloxymethylbenzene
CID 158923607
[2-[2-methyl-4-(2-methyl-4-phenylmethoxybutan-2-yl)oxybutan-2-yl]oxyethoxy-diphenylmethyl]benzene
CID 143148556
2-[3-methyl-3-(3-methyl-3-phenylmethoxybutoxy)butoxy]ethyl icosanoate
CID 134219078
2,3-dimethyl-3-phenylmethoxybutan-2-ol
CID 14223230
2,4,4-trimethylhexan-2-yloxymethylbenzene
CID 123305221
2,4,4,6,6-pentamethylheptan-2-yloxymethylbenzene
CID 164583804
4-methylheptan-4-yloxymethylbenzene
CID 20782055
3-(3-methyl-3-phenylmethoxybutoxy)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 146471794
(3-bromo-2,3-dimethylbutan-2-yl)oxymethylbenzene
CID 13234795
(2S)-2,3,3-trimethyl-2-phenylmethoxybutanoic acid
CID 14683672

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-(3-methyl-3-phenylmethoxybutoxy)propanedithioate?
The IUPAC name of methyl 2-methyl-2-(3-methyl-3-phenylmethoxybutoxy)propanedithioate (CID 126498724) is methyl 2-methyl-2-(3-methyl-3-phenylmethoxybutoxy)propanedithioate.
What is the SMILES notation for methyl 2-methyl-2-(3-methyl-3-phenylmethoxybutoxy)propanedithioate?
The canonical SMILES for methyl 2-methyl-2-(3-methyl-3-phenylmethoxybutoxy)propanedithioate is CSC(=S)C(C)(C)OCCC(C)(C)OCc1ccccc1.
What is the InChIKey of methyl 2-methyl-2-(3-methyl-3-phenylmethoxybutoxy)propanedithioate?
The InChIKey is LPKDHLDRCFBJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2S2/c1-16(2,19-13-14-9-7-6-8-10-14)11-12-18-17(3,4)15(20)21-5/h6-10H,11-13H2,1-5H3.
What are the key properties of methyl 2-methyl-2-(3-methyl-3-phenylmethoxybutoxy)propanedithioate?
methyl 2-methyl-2-(3-methyl-3-phenylmethoxybutoxy)propanedithioate has a molecular weight of 326.53 g/mol, XLogP of 4.86, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-(3-methyl-3-phenylmethoxybutoxy)propanedithioate is sourced from PubChem (CID 126498724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).