3-[2-(3,5-dimethylphenoxy)ethylsulfanyl]propane-1,2-diol

C13H20O3S — CID 79682193

IUPAC3-[2-(3,5-dimethylphenoxy)ethylsulfanyl]propane-1,2-diol
SMILESCc1cc(C)cc(OCCSCC(O)CO)c1
InChIInChI=1S/C13H20O3S/c1-10-5-11(2)7-13(6-10)16-3-4-17-9-12(15)8-14/h5-7,12,14-15H,3-4,8-9H2,1-2H3
InChIKeyYTBYGGFKYVMNMS-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.77
Rot. Bonds7

About 3-[2-(3,5-dimethylphenoxy)ethylsulfanyl]propane-1,2-diol

3-[2-(3,5-dimethylphenoxy)ethylsulfanyl]propane-1,2-diol (PubChem CID 79682193) has the molecular formula C13H20O3S and a molecular weight of 256.37 g/mol. Its IUPAC name is 3-[2-(3,5-dimethylphenoxy)ethylsulfanyl]propane-1,2-diol.

Molecular Properties

Compound Name3-[2-(3,5-dimethylphenoxy)ethylsulfanyl]propane-1,2-diol
PubChem CID79682193
Molecular FormulaC13H20O3S
Molecular Weight256.37 g/mol
Exact Mass256.11
IUPAC Name3-[2-(3,5-dimethylphenoxy)ethylsulfanyl]propane-1,2-diol
SMILESCc1cc(C)cc(OCCSCC(O)CO)c1
InChIInChI=1S/C13H20O3S/c1-10-5-11(2)7-13(6-10)16-3-4-17-9-12(15)8-14/h5-7,12,14-15H,3-4,8-9H2,1-2H3
InChIKeyYTBYGGFKYVMNMS-UHFFFAOYSA-N
XLogP1.77
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]acetic acid
CID 43091595
3-[3-(2,3-dihydroxypropoxy)-5-methylphenoxy]propane-1,2-diol
CID 18362183
1-[2-(3,5-dimethylphenoxy)ethoxy]-3,5-dimethylbenzene
CID 2944428
3-[3-(3-aminophenoxy)propylsulfanyl]propane-1,2-diol
CID 79681829
3-[2-(2-methoxyethoxy)ethylsulfanyl]propane-1,2-diol
CID 79682128
1-amino-5-(3,5-dimethylphenoxy)pentan-3-ol
CID 112508033
1,3-dimethyl-5-(3-methylbut-3-enoxy)benzene
CID 114477410
3-(2-phenylmethoxyethylsulfanyl)propane-1,2-diol
CID 130537045
2-(3,5-dimethylphenoxy)ethyl carbamimidothioate
CID 36522087
4-(3,5-dimethylphenoxy)-2-(ethylamino)butan-1-ol
CID 64802692
2-methyl-3-[2-(3-methylphenoxy)ethylsulfanyl]propan-1-amine
CID 66224960
1-(3-ethoxypropoxy)-3,5-dimethylbenzene
CID 65202414

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-dimethylphenoxy)ethylsulfanyl]propane-1,2-diol?
The IUPAC name of 3-[2-(3,5-dimethylphenoxy)ethylsulfanyl]propane-1,2-diol (CID 79682193) is 3-[2-(3,5-dimethylphenoxy)ethylsulfanyl]propane-1,2-diol.
What is the SMILES notation for 3-[2-(3,5-dimethylphenoxy)ethylsulfanyl]propane-1,2-diol?
The canonical SMILES for 3-[2-(3,5-dimethylphenoxy)ethylsulfanyl]propane-1,2-diol is Cc1cc(C)cc(OCCSCC(O)CO)c1.
What is the InChIKey of 3-[2-(3,5-dimethylphenoxy)ethylsulfanyl]propane-1,2-diol?
The InChIKey is YTBYGGFKYVMNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3S/c1-10-5-11(2)7-13(6-10)16-3-4-17-9-12(15)8-14/h5-7,12,14-15H,3-4,8-9H2,1-2H3.
What are the key properties of 3-[2-(3,5-dimethylphenoxy)ethylsulfanyl]propane-1,2-diol?
3-[2-(3,5-dimethylphenoxy)ethylsulfanyl]propane-1,2-diol has a molecular weight of 256.37 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dimethylphenoxy)ethylsulfanyl]propane-1,2-diol is sourced from PubChem (CID 79682193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).