1-(4-tert-butylphenoxy)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-2-ol

C19H26N2O2S — CID 2842751

IUPAC1-(4-tert-butylphenoxy)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-2-ol
SMILESCc1cc(C)nc(SCC(O)COc2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C19H26N2O2S/c1-13-10-14(2)21-18(20-13)24-12-16(22)11-23-17-8-6-15(7-9-17)19(3,4)5/h6-10,16,22H,11-12H2,1-5H3
InChIKeyDTGCMOOXUOOBLH-UHFFFAOYSA-N
MW346.50 g/mol
LogP3.92
Rot. Bonds6

About 1-(4-tert-butylphenoxy)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-2-ol

1-(4-tert-butylphenoxy)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-2-ol (PubChem CID 2842751) has the molecular formula C19H26N2O2S and a molecular weight of 346.50 g/mol. Its IUPAC name is 1-(4-tert-butylphenoxy)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-(4-tert-butylphenoxy)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-2-ol
PubChem CID2842751
Molecular FormulaC19H26N2O2S
Molecular Weight346.50 g/mol
Exact Mass346.17
IUPAC Name1-(4-tert-butylphenoxy)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-2-ol
SMILESCc1cc(C)nc(SCC(O)COc2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C19H26N2O2S/c1-13-10-14(2)21-18(20-13)24-12-16(22)11-23-17-8-6-15(7-9-17)19(3,4)5/h6-10,16,22H,11-12H2,1-5H3
InChIKeyDTGCMOOXUOOBLH-UHFFFAOYSA-N
XLogP3.92
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-tert-butylphenoxy)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-2-ol
CID 110879373
1-(4-tert-butylphenoxy)-3-(4,6-dimethylpyrimidin-2-yl)sulfinylpropan-2-ol
CID 23827287
1-(4-tert-butylphenoxy)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol
CID 2843367
(2S)-1-(4-tert-butylphenoxy)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 94181183
1-(4-tert-butylphenoxy)-3-(3,5-ditert-butylphenoxy)propan-2-ol
CID 140533056
1-(4-tert-butylphenoxy)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 110879440
1-(4-ethoxyphenoxy)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propan-2-ol
CID 75858434
1-(4-tert-butylphenoxy)-3-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-ol
CID 110879215
(2R)-1-(4-methylquinazolin-2-yl)sulfanyl-3-phenoxypropan-2-ol
CID 935771
4-amino-1-(4-tert-butylphenoxy)butan-2-ol
CID 112500941
tert-butyl-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]azanium
CID 2046218
2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 74616428

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenoxy)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-2-ol?
The IUPAC name of 1-(4-tert-butylphenoxy)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-2-ol (CID 2842751) is 1-(4-tert-butylphenoxy)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-2-ol.
What is the SMILES notation for 1-(4-tert-butylphenoxy)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-2-ol?
The canonical SMILES for 1-(4-tert-butylphenoxy)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-2-ol is Cc1cc(C)nc(SCC(O)COc2ccc(C(C)(C)C)cc2)n1.
What is the InChIKey of 1-(4-tert-butylphenoxy)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-2-ol?
The InChIKey is DTGCMOOXUOOBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2S/c1-13-10-14(2)21-18(20-13)24-12-16(22)11-23-17-8-6-15(7-9-17)19(3,4)5/h6-10,16,22H,11-12H2,1-5H3.
What are the key properties of 1-(4-tert-butylphenoxy)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-2-ol?
1-(4-tert-butylphenoxy)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-2-ol has a molecular weight of 346.50 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenoxy)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-2-ol is sourced from PubChem (CID 2842751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).