3-[(4-tert-butylphenyl)methylsulfinyl]propane-1,2-diol

C14H22O3S — CID 11836234

IUPAC3-[(4-tert-butylphenyl)methylsulfinyl]propane-1,2-diol
SMILESCC(C)(C)c1ccc(CS(=O)CC(O)CO)cc1
InChIInChI=1S/C14H22O3S/c1-14(2,3)12-6-4-11(5-7-12)9-18(17)10-13(16)8-15/h4-7,13,15-16H,8-10H2,1-3H3
InChIKeyRNTYIGMBKPLIIN-UHFFFAOYSA-N
MW270.39 g/mol
LogP1.59
Rot. Bonds5

About 3-[(4-tert-butylphenyl)methylsulfinyl]propane-1,2-diol

3-[(4-tert-butylphenyl)methylsulfinyl]propane-1,2-diol (PubChem CID 11836234) has the molecular formula C14H22O3S and a molecular weight of 270.39 g/mol. Its IUPAC name is 3-[(4-tert-butylphenyl)methylsulfinyl]propane-1,2-diol.

Molecular Properties

Compound Name3-[(4-tert-butylphenyl)methylsulfinyl]propane-1,2-diol
PubChem CID11836234
Molecular FormulaC14H22O3S
Molecular Weight270.39 g/mol
Exact Mass270.13
IUPAC Name3-[(4-tert-butylphenyl)methylsulfinyl]propane-1,2-diol
SMILESCC(C)(C)c1ccc(CS(=O)CC(O)CO)cc1
InChIInChI=1S/C14H22O3S/c1-14(2,3)12-6-4-11(5-7-12)9-18(17)10-13(16)8-15/h4-7,13,15-16H,8-10H2,1-3H3
InChIKeyRNTYIGMBKPLIIN-UHFFFAOYSA-N
XLogP1.59
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.39
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenyl)methylsulfinyl]propane-1,2-diol?
The IUPAC name of 3-[(4-tert-butylphenyl)methylsulfinyl]propane-1,2-diol (CID 11836234) is 3-[(4-tert-butylphenyl)methylsulfinyl]propane-1,2-diol.
What is the SMILES notation for 3-[(4-tert-butylphenyl)methylsulfinyl]propane-1,2-diol?
The canonical SMILES for 3-[(4-tert-butylphenyl)methylsulfinyl]propane-1,2-diol is CC(C)(C)c1ccc(CS(=O)CC(O)CO)cc1.
What is the InChIKey of 3-[(4-tert-butylphenyl)methylsulfinyl]propane-1,2-diol?
The InChIKey is RNTYIGMBKPLIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3S/c1-14(2,3)12-6-4-11(5-7-12)9-18(17)10-13(16)8-15/h4-7,13,15-16H,8-10H2,1-3H3.
What are the key properties of 3-[(4-tert-butylphenyl)methylsulfinyl]propane-1,2-diol?
3-[(4-tert-butylphenyl)methylsulfinyl]propane-1,2-diol has a molecular weight of 270.39 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenyl)methylsulfinyl]propane-1,2-diol is sourced from PubChem (CID 11836234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).