1-(2,5-dimethylphenyl)-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]propan-1-one

C18H21NOS — CID 102925385

IUPAC1-(2,5-dimethylphenyl)-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]propan-1-one
SMILESCc1cc(C)nc(SC(C)C(=O)c2cc(C)ccc2C)c1
InChIInChI=1S/C18H21NOS/c1-11-6-7-13(3)16(9-11)18(20)15(5)21-17-10-12(2)8-14(4)19-17/h6-10,15H,1-5H3
InChIKeyGPDWIJNELATZII-UHFFFAOYSA-N
MW299.44 g/mol
LogP4.68
Rot. Bonds4

About 1-(2,5-dimethylphenyl)-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]propan-1-one

1-(2,5-dimethylphenyl)-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]propan-1-one (PubChem CID 102925385) has the molecular formula C18H21NOS and a molecular weight of 299.44 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]propan-1-one
PubChem CID102925385
Molecular FormulaC18H21NOS
Molecular Weight299.44 g/mol
Exact Mass299.13
IUPAC Name1-(2,5-dimethylphenyl)-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]propan-1-one
SMILESCc1cc(C)nc(SC(C)C(=O)c2cc(C)ccc2C)c1
InChIInChI=1S/C18H21NOS/c1-11-6-7-13(3)16(9-11)18(20)15(5)21-17-10-12(2)8-14(4)19-17/h6-10,15H,1-5H3
InChIKeyGPDWIJNELATZII-UHFFFAOYSA-N
XLogP4.68
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(2,5-dimethylphenyl)propan-1-one
CID 30834816
1-(2,5-dimethylphenyl)-2-(4-methylpyrimidin-2-yl)sulfanylpropan-1-one
CID 62268043
2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 102925420
1-(2,5-dimethylphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one
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1-(2,5-dimethylphenyl)-2-(1H-imidazol-2-ylsulfanyl)propan-1-one
CID 103705523
1-(2,5-dimethylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one
CID 43413973
1-(2,5-dimethylphenyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one
CID 84602760
(2S)-1-(2,5-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 2408322
1-(2,5-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 3890466
2-(2,3-dihydroxypropylsulfanyl)-1-(2,5-dimethylphenyl)propan-1-one
CID 79671514
2-(dimethylamino)-1-(2,5-dimethylphenyl)propan-1-one
CID 43794767
(2S)-1-(2,5-dimethylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propan-1-one
CID 7877066

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]propan-1-one?
The IUPAC name of 1-(2,5-dimethylphenyl)-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]propan-1-one (CID 102925385) is 1-(2,5-dimethylphenyl)-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]propan-1-one.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]propan-1-one?
The canonical SMILES for 1-(2,5-dimethylphenyl)-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]propan-1-one is Cc1cc(C)nc(SC(C)C(=O)c2cc(C)ccc2C)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]propan-1-one?
The InChIKey is GPDWIJNELATZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NOS/c1-11-6-7-13(3)16(9-11)18(20)15(5)21-17-10-12(2)8-14(4)19-17/h6-10,15H,1-5H3.
What are the key properties of 1-(2,5-dimethylphenyl)-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]propan-1-one?
1-(2,5-dimethylphenyl)-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]propan-1-one has a molecular weight of 299.44 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]propan-1-one is sourced from PubChem (CID 102925385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).