2-(2-ethylsulfanylethyl)-2-(2-methylphenyl)propane-1,3-diol

C14H22O2S — CID 113474734

IUPAC2-(2-ethylsulfanylethyl)-2-(2-methylphenyl)propane-1,3-diol
SMILESCCSCCC(CO)(CO)c1ccccc1C
InChIInChI=1S/C14H22O2S/c1-3-17-9-8-14(10-15,11-16)13-7-5-4-6-12(13)2/h4-7,15-16H,3,8-11H2,1-2H3
InChIKeyMWYIBNOMCBEAMV-UHFFFAOYSA-N
MW254.39 g/mol
LogP2.36
Rot. Bonds7

About 2-(2-ethylsulfanylethyl)-2-(2-methylphenyl)propane-1,3-diol

2-(2-ethylsulfanylethyl)-2-(2-methylphenyl)propane-1,3-diol (PubChem CID 113474734) has the molecular formula C14H22O2S and a molecular weight of 254.39 g/mol. Its IUPAC name is 2-(2-ethylsulfanylethyl)-2-(2-methylphenyl)propane-1,3-diol.

Molecular Properties

Compound Name2-(2-ethylsulfanylethyl)-2-(2-methylphenyl)propane-1,3-diol
PubChem CID113474734
Molecular FormulaC14H22O2S
Molecular Weight254.39 g/mol
Exact Mass254.13
IUPAC Name2-(2-ethylsulfanylethyl)-2-(2-methylphenyl)propane-1,3-diol
SMILESCCSCCC(CO)(CO)c1ccccc1C
InChIInChI=1S/C14H22O2S/c1-3-17-9-8-14(10-15,11-16)13-7-5-4-6-12(13)2/h4-7,15-16H,3,8-11H2,1-2H3
InChIKeyMWYIBNOMCBEAMV-UHFFFAOYSA-N
XLogP2.36
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.39
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylbutyl)-2-(2-methylphenyl)propane-1,3-diol
CID 79449876
2-[(4-chlorophenyl)methyl]-2-(2-methylphenyl)propane-1,3-diol
CID 79450494
4-ethylsulfanyl-2-(methylamino)-2-phenylbutan-1-ol
CID 116695709
2-[(3-chloro-4-pyridinyl)methyl]-2-(2-methylphenyl)propane-1,3-diol
CID 79450406
2-(2-methylphenyl)-2-[2-(oxolan-2-yl)ethyl]propane-1,3-diol
CID 79450140
2-(aminomethyl)-2-(2-methylphenyl)-4-propylsulfonylbutan-1-ol
CID 106730774
2-(2-methylphenyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]propane-1,3-diol
CID 103018844
2-(aminomethyl)-3-(3-chlorophenyl)-2-(2-methylphenyl)propan-1-ol
CID 106506068
1-(5-butyldecan-5-yl)-2-methylbenzene
CID 173021095
2-ethyl-2-(2-methylphenyl)butan-1-amine
CID 60987168
1-methyl-2-(4-propylnonan-4-yl)benzene
CID 173020959
2-[(2,5-difluorophenyl)methyl]-2-(2-methylphenyl)propane-1,3-diol
CID 79444639

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylsulfanylethyl)-2-(2-methylphenyl)propane-1,3-diol?
The IUPAC name of 2-(2-ethylsulfanylethyl)-2-(2-methylphenyl)propane-1,3-diol (CID 113474734) is 2-(2-ethylsulfanylethyl)-2-(2-methylphenyl)propane-1,3-diol.
What is the SMILES notation for 2-(2-ethylsulfanylethyl)-2-(2-methylphenyl)propane-1,3-diol?
The canonical SMILES for 2-(2-ethylsulfanylethyl)-2-(2-methylphenyl)propane-1,3-diol is CCSCCC(CO)(CO)c1ccccc1C.
What is the InChIKey of 2-(2-ethylsulfanylethyl)-2-(2-methylphenyl)propane-1,3-diol?
The InChIKey is MWYIBNOMCBEAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2S/c1-3-17-9-8-14(10-15,11-16)13-7-5-4-6-12(13)2/h4-7,15-16H,3,8-11H2,1-2H3.
What are the key properties of 2-(2-ethylsulfanylethyl)-2-(2-methylphenyl)propane-1,3-diol?
2-(2-ethylsulfanylethyl)-2-(2-methylphenyl)propane-1,3-diol has a molecular weight of 254.39 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylsulfanylethyl)-2-(2-methylphenyl)propane-1,3-diol is sourced from PubChem (CID 113474734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).