1-[2,6-di(propan-2-yl)phenyl]-3-sulfanylpropane-1,2-diol

C15H24O2S — CID 170820724

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-sulfanylpropane-1,2-diol
SMILESCC(C)c1cccc(C(C)C)c1C(O)C(O)CS
InChIInChI=1S/C15H24O2S/c1-9(2)11-6-5-7-12(10(3)4)14(11)15(17)13(16)8-18/h5-7,9-10,13,15-18H,8H2,1-4H3
InChIKeyGDODYUVEULLUQZ-UHFFFAOYSA-N
MW268.42 g/mol
LogP3.26
Rot. Bonds5

About 1-[2,6-di(propan-2-yl)phenyl]-3-sulfanylpropane-1,2-diol

1-[2,6-di(propan-2-yl)phenyl]-3-sulfanylpropane-1,2-diol (PubChem CID 170820724) has the molecular formula C15H24O2S and a molecular weight of 268.42 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-sulfanylpropane-1,2-diol
PubChem CID170820724
Molecular FormulaC15H24O2S
Molecular Weight268.42 g/mol
Exact Mass268.15
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-sulfanylpropane-1,2-diol
SMILESCC(C)c1cccc(C(C)C)c1C(O)C(O)CS
InChIInChI=1S/C15H24O2S/c1-9(2)11-6-5-7-12(10(3)4)14(11)15(17)13(16)8-18/h5-7,9-10,13,15-18H,8H2,1-4H3
InChIKeyGDODYUVEULLUQZ-UHFFFAOYSA-N
XLogP3.26
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.42
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(2,6-dichlorophenyl)-3-sulfanylpropane-1,2-diol
CID 170819441
1-(3-hydroxy-2-methylphenyl)-3-sulfanylpropane-1,2-diol
CID 170819508
1-[2-(aminomethyl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170819603
1-(5-aminonaphthalen-1-yl)-3-sulfanylpropane-1,2-diol
CID 170820650
1,2-di(propan-2-yl)benzene;1-sulfanylethanol
CID 174932639
1-[2-fluoro-3-(hydroxymethyl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170819789
1-(1-methylpyrrol-2-yl)-3-sulfanylpropane-1,2-diol
CID 170821220
1-(1-methylindol-3-yl)-3-sulfanylpropane-1,2-diol
CID 170821284
1-(2-ethoxynaphthalen-1-yl)-3-sulfanylpropane-1,2-diol
CID 170821052
3-bromo-1-(2-propan-2-ylphenyl)propane-1,2-diol
CID 171859819
3-sulfanyl-1-(2,3,6-trichlorophenyl)propane-1,2-diol
CID 170821094
2-amino-6-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid
CID 170820348

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-sulfanylpropane-1,2-diol?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-sulfanylpropane-1,2-diol (CID 170820724) is 1-[2,6-di(propan-2-yl)phenyl]-3-sulfanylpropane-1,2-diol.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-sulfanylpropane-1,2-diol?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-sulfanylpropane-1,2-diol is CC(C)c1cccc(C(C)C)c1C(O)C(O)CS.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-sulfanylpropane-1,2-diol?
The InChIKey is GDODYUVEULLUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2S/c1-9(2)11-6-5-7-12(10(3)4)14(11)15(17)13(16)8-18/h5-7,9-10,13,15-18H,8H2,1-4H3.
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-sulfanylpropane-1,2-diol?
1-[2,6-di(propan-2-yl)phenyl]-3-sulfanylpropane-1,2-diol has a molecular weight of 268.42 g/mol, XLogP of 3.26, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-3-sulfanylpropane-1,2-diol is sourced from PubChem (CID 170820724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).