bis(2,4-dimethylphenoxy)methanethione

C17H18O2S — CID 134916963

IUPACbis(2,4-dimethylphenoxy)methanethione
SMILESCc1ccc(OC(=S)Oc2ccc(C)cc2C)c(C)c1
InChIInChI=1S/C17H18O2S/c1-11-5-7-15(13(3)9-11)18-17(20)19-16-8-6-12(2)10-14(16)4/h5-10H,1-4H3
InChIKeyZMTLJQQLRKUSAA-UHFFFAOYSA-N
MW286.40 g/mol
LogP4.66
Rot. Bonds2

About bis(2,4-dimethylphenoxy)methanethione

bis(2,4-dimethylphenoxy)methanethione (PubChem CID 134916963) has the molecular formula C17H18O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is bis(2,4-dimethylphenoxy)methanethione.

Molecular Properties

Compound Namebis(2,4-dimethylphenoxy)methanethione
PubChem CID134916963
Molecular FormulaC17H18O2S
Molecular Weight286.40 g/mol
Exact Mass286.10
IUPAC Namebis(2,4-dimethylphenoxy)methanethione
SMILESCc1ccc(OC(=S)Oc2ccc(C)cc2C)c(C)c1
InChIInChI=1S/C17H18O2S/c1-11-5-7-15(13(3)9-11)18-17(20)19-16-8-6-12(2)10-14(16)4/h5-10H,1-4H3
InChIKeyZMTLJQQLRKUSAA-UHFFFAOYSA-N
XLogP4.66
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze bis(2,4-dimethylphenoxy)methanethione 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

1-methoxy-2,4-dimethyl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
CID 169444379
(2,4-dimethylphenyl) 3-aminopropanoate
CID 82112021
(2,4-dimethylphenyl) pyridine-4-carboxylate
CID 836824
(2,4-dimethylphenyl) 2-methoxyethyl carbonate
CID 118088611
(1E)-2-(2,4-dimethylphenoxy)buta-1,3-dien-1-amine;ethane
CID 169209283
(2,4-dimethylphenyl) 2-methylbutanoate
CID 20826576
1-methoxy-2,4-dimethylbenzene;propane
CID 54037455
3-(2,4-dimethylphenoxy)-2,2-dimethylpropanethioamide
CID 82083934
2-(2,4-dimethylphenoxy)phenol
CID 91665530
(2,4-dimethylphenyl) N-(2-aminopropyl)carbamate
CID 83822855
(2,4-dimethylphenyl) thiophene-2-carboxylate
CID 13404169
(2,4-dimethylphenyl) 2,2-dichlorocyclopropane-1-carboxylate
CID 78773356

Frequently Asked Questions

What is the IUPAC name of bis(2,4-dimethylphenoxy)methanethione?
The IUPAC name of bis(2,4-dimethylphenoxy)methanethione (CID 134916963) is bis(2,4-dimethylphenoxy)methanethione.
What is the SMILES notation for bis(2,4-dimethylphenoxy)methanethione?
The canonical SMILES for bis(2,4-dimethylphenoxy)methanethione is Cc1ccc(OC(=S)Oc2ccc(C)cc2C)c(C)c1.
What is the InChIKey of bis(2,4-dimethylphenoxy)methanethione?
The InChIKey is ZMTLJQQLRKUSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2S/c1-11-5-7-15(13(3)9-11)18-17(20)19-16-8-6-12(2)10-14(16)4/h5-10H,1-4H3.
What are the key properties of bis(2,4-dimethylphenoxy)methanethione?
bis(2,4-dimethylphenoxy)methanethione has a molecular weight of 286.40 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,4-dimethylphenoxy)methanethione is sourced from PubChem (CID 134916963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).