3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-2-methylpropan-1-ol

C15H24O2S — CID 66105575

IUPAC3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-2-methylpropan-1-ol
SMILESCc1ccc(OCCCSCC(C)CO)cc1C
InChIInChI=1S/C15H24O2S/c1-12(10-16)11-18-8-4-7-17-15-6-5-13(2)14(3)9-15/h5-6,9,12,16H,4,7-8,10-11H2,1-3H3
InChIKeyPIJHGTRGOSWTEP-UHFFFAOYSA-N
MW268.42 g/mol
LogP3.43
Rot. Bonds8

About 3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-2-methylpropan-1-ol

3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-2-methylpropan-1-ol (PubChem CID 66105575) has the molecular formula C15H24O2S and a molecular weight of 268.42 g/mol. Its IUPAC name is 3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-2-methylpropan-1-ol
PubChem CID66105575
Molecular FormulaC15H24O2S
Molecular Weight268.42 g/mol
Exact Mass268.15
IUPAC Name3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-2-methylpropan-1-ol
SMILESCc1ccc(OCCCSCC(C)CO)cc1C
InChIInChI=1S/C15H24O2S/c1-12(10-16)11-18-8-4-7-17-15-6-5-13(2)14(3)9-15/h5-6,9,12,16H,4,7-8,10-11H2,1-3H3
InChIKeyPIJHGTRGOSWTEP-UHFFFAOYSA-N
XLogP3.43
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.42
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(3,4-dimethylphenoxy)propylsulfanyl]propan-2-amine
CID 66218981
4-[4-(3,4-dimethylphenoxy)butoxy]-1,2-dimethylbenzene
CID 2227623
2-amino-4-[3-(3,4-dimethylphenoxy)propylsulfanyl]butanoic acid
CID 60929016
4-[2-(3,4-dimethylphenoxy)ethoxy]-1,2-dimethylbenzene
CID 2195047
3-(3,4-dimethylphenoxy)-N-(5-hydroxy-4-methylpentyl)propanamide
CID 103861596
3-[2-(3-hydroxy-2-methylpropyl)sulfanylethoxy]benzoic acid
CID 66103284
4-(3-chloropropoxy)-1,2-dimethylbenzene
CID 16788005
2-[3-(3,4-dimethylphenoxy)propylsulfanyl]aniline
CID 43249013
2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]ethanamine
CID 28918465
4-(3,4-dimethylphenoxy)butan-2-amine
CID 43118968
2-[2-(3,4-dimethylphenoxy)ethoxy]ethanol
CID 61074623
1,2-dimethyl-4-propoxybenzene
CID 23549082

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-2-methylpropan-1-ol?
The IUPAC name of 3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-2-methylpropan-1-ol (CID 66105575) is 3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-2-methylpropan-1-ol.
What is the SMILES notation for 3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-2-methylpropan-1-ol?
The canonical SMILES for 3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-2-methylpropan-1-ol is Cc1ccc(OCCCSCC(C)CO)cc1C.
What is the InChIKey of 3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-2-methylpropan-1-ol?
The InChIKey is PIJHGTRGOSWTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2S/c1-12(10-16)11-18-8-4-7-17-15-6-5-13(2)14(3)9-15/h5-6,9,12,16H,4,7-8,10-11H2,1-3H3.
What are the key properties of 3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-2-methylpropan-1-ol?
3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-2-methylpropan-1-ol has a molecular weight of 268.42 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-2-methylpropan-1-ol is sourced from PubChem (CID 66105575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).