1-[(4-chlorophenyl)methoxy]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-2-ol

C16H19ClN2O2S — CID 3480854

IUPAC1-[(4-chlorophenyl)methoxy]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-2-ol
SMILESCc1cc(C)nc(SCC(O)COCc2ccc(Cl)cc2)n1
InChIInChI=1S/C16H19ClN2O2S/c1-11-7-12(2)19-16(18-11)22-10-15(20)9-21-8-13-3-5-14(17)6-4-13/h3-7,15,20H,8-10H2,1-2H3
InChIKeyUPQJPKACZQYKDI-UHFFFAOYSA-N
MW338.86 g/mol
LogP3.42
Rot. Bonds7

About 1-[(4-chlorophenyl)methoxy]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-2-ol

1-[(4-chlorophenyl)methoxy]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-2-ol (PubChem CID 3480854) has the molecular formula C16H19ClN2O2S and a molecular weight of 338.86 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methoxy]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methoxy]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-2-ol
PubChem CID3480854
Molecular FormulaC16H19ClN2O2S
Molecular Weight338.86 g/mol
Exact Mass338.09
IUPAC Name1-[(4-chlorophenyl)methoxy]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-2-ol
SMILESCc1cc(C)nc(SCC(O)COCc2ccc(Cl)cc2)n1
InChIInChI=1S/C16H19ClN2O2S/c1-11-7-12(2)19-16(18-11)22-10-15(20)9-21-8-13-3-5-14(17)6-4-13/h3-7,15,20H,8-10H2,1-2H3
InChIKeyUPQJPKACZQYKDI-UHFFFAOYSA-N
XLogP3.42
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.86
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methoxy]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-2-ol?
The IUPAC name of 1-[(4-chlorophenyl)methoxy]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-2-ol (CID 3480854) is 1-[(4-chlorophenyl)methoxy]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-2-ol.
What is the SMILES notation for 1-[(4-chlorophenyl)methoxy]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-2-ol?
The canonical SMILES for 1-[(4-chlorophenyl)methoxy]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-2-ol is Cc1cc(C)nc(SCC(O)COCc2ccc(Cl)cc2)n1.
What is the InChIKey of 1-[(4-chlorophenyl)methoxy]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-2-ol?
The InChIKey is UPQJPKACZQYKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O2S/c1-11-7-12(2)19-16(18-11)22-10-15(20)9-21-8-13-3-5-14(17)6-4-13/h3-7,15,20H,8-10H2,1-2H3.
What are the key properties of 1-[(4-chlorophenyl)methoxy]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-2-ol?
1-[(4-chlorophenyl)methoxy]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-2-ol has a molecular weight of 338.86 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methoxy]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-2-ol is sourced from PubChem (CID 3480854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).