(2R)-1-(4-chlorophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-one

C16H17ClN2OS — CID 8535342

IUPAC(2R)-1-(4-chlorophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-one
SMILESCc1nc(S[C@H](C)C(=O)c2ccc(Cl)cc2)nc(C)c1C
InChIInChI=1S/C16H17ClN2OS/c1-9-10(2)18-16(19-11(9)3)21-12(4)15(20)13-5-7-14(17)8-6-13/h5-8,12H,1-4H3/t12-/m1/s1
InChIKeyIZTSFADGGPLDJW-GFCCVEGCSA-N
MW320.85 g/mol
LogP4.42
Rot. Bonds4

About (2R)-1-(4-chlorophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-one

(2R)-1-(4-chlorophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-one (PubChem CID 8535342) has the molecular formula C16H17ClN2OS and a molecular weight of 320.85 g/mol. Its IUPAC name is (2R)-1-(4-chlorophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-(4-chlorophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-one
PubChem CID8535342
Molecular FormulaC16H17ClN2OS
Molecular Weight320.85 g/mol
Exact Mass320.08
IUPAC Name(2R)-1-(4-chlorophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-one
SMILESCc1nc(S[C@H](C)C(=O)c2ccc(Cl)cc2)nc(C)c1C
InChIInChI=1S/C16H17ClN2OS/c1-9-10(2)18-16(19-11(9)3)21-12(4)15(20)13-5-7-14(17)8-6-13/h5-8,12H,1-4H3/t12-/m1/s1
InChIKeyIZTSFADGGPLDJW-GFCCVEGCSA-N
XLogP4.42
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.85
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(3,4-dimethylphenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-one
CID 2087651
2-(4-chlorophenyl)sulfanyl-1-(4-methylphenyl)propan-1-one
CID 43413028
1-(4-chlorophenyl)-2-(2,5-dichlorophenyl)sulfanylpropan-1-one
CID 43414073
1-(4-chlorophenyl)-2-(2-methylfuran-3-yl)sulfanylpropan-1-one
CID 114000854
4-amino-2-[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one
CID 135788231
1-(4-chlorophenyl)-2-(2,4-difluorophenyl)sulfanylpropan-1-one
CID 43224788
3-(4-chlorophenyl)-2-methyl-3-oxopropanal
CID 175484761
(2S)-1-(4-chlorophenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7914325
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-chlorophenyl)propan-1-one
CID 43412942
(2R)-1-(4-chlorophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one
CID 51681969
1-(2,4-dichlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-one
CID 62306346
1-(4-chlorophenyl)-2-thiophen-2-ylsulfanylpropan-1-one
CID 43801868

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-chlorophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-one?
The IUPAC name of (2R)-1-(4-chlorophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-one (CID 8535342) is (2R)-1-(4-chlorophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-one.
What is the SMILES notation for (2R)-1-(4-chlorophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-one?
The canonical SMILES for (2R)-1-(4-chlorophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-one is Cc1nc(S[C@H](C)C(=O)c2ccc(Cl)cc2)nc(C)c1C.
What is the InChIKey of (2R)-1-(4-chlorophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-one?
The InChIKey is IZTSFADGGPLDJW-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H17ClN2OS/c1-9-10(2)18-16(19-11(9)3)21-12(4)15(20)13-5-7-14(17)8-6-13/h5-8,12H,1-4H3/t12-/m1/s1.
What are the key properties of (2R)-1-(4-chlorophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-one?
(2R)-1-(4-chlorophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-one has a molecular weight of 320.85 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-chlorophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-one is sourced from PubChem (CID 8535342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).