2-(2,3-dihydroxypropylsulfanyl)-1-(2,5-dimethylphenyl)propan-1-one

C14H20O3S — CID 79671514

IUPAC2-(2,3-dihydroxypropylsulfanyl)-1-(2,5-dimethylphenyl)propan-1-one
SMILESCc1ccc(C)c(C(=O)C(C)SCC(O)CO)c1
InChIInChI=1S/C14H20O3S/c1-9-4-5-10(2)13(6-9)14(17)11(3)18-8-12(16)7-15/h4-6,11-12,15-16H,7-8H2,1-3H3
InChIKeyXRURXBCXGWTAMA-UHFFFAOYSA-N
MW268.38 g/mol
LogP1.96
Rot. Bonds6

About 2-(2,3-dihydroxypropylsulfanyl)-1-(2,5-dimethylphenyl)propan-1-one

2-(2,3-dihydroxypropylsulfanyl)-1-(2,5-dimethylphenyl)propan-1-one (PubChem CID 79671514) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is 2-(2,3-dihydroxypropylsulfanyl)-1-(2,5-dimethylphenyl)propan-1-one.

Molecular Properties

Compound Name2-(2,3-dihydroxypropylsulfanyl)-1-(2,5-dimethylphenyl)propan-1-one
PubChem CID79671514
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Name2-(2,3-dihydroxypropylsulfanyl)-1-(2,5-dimethylphenyl)propan-1-one
SMILESCc1ccc(C)c(C(=O)C(C)SCC(O)CO)c1
InChIInChI=1S/C14H20O3S/c1-9-4-5-10(2)13(6-9)14(17)11(3)18-8-12(16)7-15/h4-6,11-12,15-16H,7-8H2,1-3H3
InChIKeyXRURXBCXGWTAMA-UHFFFAOYSA-N
XLogP1.96
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[1-(2,5-dimethylphenyl)-1-oxopropan-2-yl]sulfanylpropanoate
CID 43218544
1-(4-chlorophenyl)-2-(2,3-dihydroxypropylsulfanyl)propan-1-one
CID 79670711
1-(2,5-dimethylphenyl)-2-(1H-imidazol-2-ylsulfanyl)propan-1-one
CID 103705523
2-(dimethylamino)-1-(2,5-dimethylphenyl)propan-1-one
CID 43794767
ethyl (2S)-3-(2,5-dimethylphenyl)-2-methyl-3-oxopropanoate
CID 97035574
1-(2,5-dimethylphenyl)-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]propan-1-one
CID 102925385
1-(2,5-dimethylphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one
CID 60626379
1-(2,5-dimethylphenyl)-2-(oxan-4-ylsulfanyl)propan-1-one
CID 62997171
1-(2,5-dimethylphenyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one
CID 84602760
1-(2,5-dimethylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one
CID 43413973
1-(2,5-dimethylphenyl)-2-(4-methylpyrimidin-2-yl)sulfanylpropan-1-one
CID 62268043
(2R)-2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(2,5-dimethylphenyl)propan-1-one
CID 30834816

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroxypropylsulfanyl)-1-(2,5-dimethylphenyl)propan-1-one?
The IUPAC name of 2-(2,3-dihydroxypropylsulfanyl)-1-(2,5-dimethylphenyl)propan-1-one (CID 79671514) is 2-(2,3-dihydroxypropylsulfanyl)-1-(2,5-dimethylphenyl)propan-1-one.
What is the SMILES notation for 2-(2,3-dihydroxypropylsulfanyl)-1-(2,5-dimethylphenyl)propan-1-one?
The canonical SMILES for 2-(2,3-dihydroxypropylsulfanyl)-1-(2,5-dimethylphenyl)propan-1-one is Cc1ccc(C)c(C(=O)C(C)SCC(O)CO)c1.
What is the InChIKey of 2-(2,3-dihydroxypropylsulfanyl)-1-(2,5-dimethylphenyl)propan-1-one?
The InChIKey is XRURXBCXGWTAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S/c1-9-4-5-10(2)13(6-9)14(17)11(3)18-8-12(16)7-15/h4-6,11-12,15-16H,7-8H2,1-3H3.
What are the key properties of 2-(2,3-dihydroxypropylsulfanyl)-1-(2,5-dimethylphenyl)propan-1-one?
2-(2,3-dihydroxypropylsulfanyl)-1-(2,5-dimethylphenyl)propan-1-one has a molecular weight of 268.38 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroxypropylsulfanyl)-1-(2,5-dimethylphenyl)propan-1-one is sourced from PubChem (CID 79671514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).