1-[3-(2,3-dihydroxypropylsulfanylmethyl)-4-methoxyphenyl]ethanone

C13H18O4S — CID 79682975

IUPAC1-[3-(2,3-dihydroxypropylsulfanylmethyl)-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSCC(O)CO
InChIInChI=1S/C13H18O4S/c1-9(15)10-3-4-13(17-2)11(5-10)7-18-8-12(16)6-14/h3-5,12,14,16H,6-8H2,1-2H3
InChIKeyNNIHTNDETATLOL-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.48
Rot. Bonds7

About 1-[3-(2,3-dihydroxypropylsulfanylmethyl)-4-methoxyphenyl]ethanone

1-[3-(2,3-dihydroxypropylsulfanylmethyl)-4-methoxyphenyl]ethanone (PubChem CID 79682975) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is 1-[3-(2,3-dihydroxypropylsulfanylmethyl)-4-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-(2,3-dihydroxypropylsulfanylmethyl)-4-methoxyphenyl]ethanone
PubChem CID79682975
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name1-[3-(2,3-dihydroxypropylsulfanylmethyl)-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSCC(O)CO
InChIInChI=1S/C13H18O4S/c1-9(15)10-3-4-13(17-2)11(5-10)7-18-8-12(16)6-14/h3-5,12,14,16H,6-8H2,1-2H3
InChIKeyNNIHTNDETATLOL-UHFFFAOYSA-N
XLogP1.48
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(ethylsulfanylmethyl)-4-methoxyphenyl]ethanone
CID 43789568
3-[(2-methoxy-5-methylphenyl)methylsulfanyl]propane-1,2-diol
CID 79682242
1-[3-(3-hydroxypropylsulfanylmethyl)-4-methoxyphenyl]ethanone
CID 66114297
3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]propane-1,2-diol
CID 71862901
1-[4-methoxy-3-(propylsulfanylmethyl)phenyl]ethanone
CID 43789572
1-[3-(hydroxymethyl)-4-methoxyphenyl]ethanone
CID 4689851
3-[[2-methoxy-5-[(propan-2-ylamino)methyl]phenyl]methylsulfanyl]propane-1,2-diol
CID 79672170
1-[3-[(2-chlorophenyl)methylsulfanylmethyl]-4-methoxyphenyl]ethanone
CID 103600943
(5-acetyl-2-methoxyphenyl)methyl thiocyanate
CID 2803530
2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-ethylacetamide
CID 113218284
2-(5-acetyl-2-methoxyphenyl)acetic acid
CID 2535148
1-[4-(2,3-dihydroxypropylamino)-3-methoxyphenyl]ethanone
CID 168597111

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,3-dihydroxypropylsulfanylmethyl)-4-methoxyphenyl]ethanone?
The IUPAC name of 1-[3-(2,3-dihydroxypropylsulfanylmethyl)-4-methoxyphenyl]ethanone (CID 79682975) is 1-[3-(2,3-dihydroxypropylsulfanylmethyl)-4-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-(2,3-dihydroxypropylsulfanylmethyl)-4-methoxyphenyl]ethanone?
The canonical SMILES for 1-[3-(2,3-dihydroxypropylsulfanylmethyl)-4-methoxyphenyl]ethanone is COc1ccc(C(C)=O)cc1CSCC(O)CO.
What is the InChIKey of 1-[3-(2,3-dihydroxypropylsulfanylmethyl)-4-methoxyphenyl]ethanone?
The InChIKey is NNIHTNDETATLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-9(15)10-3-4-13(17-2)11(5-10)7-18-8-12(16)6-14/h3-5,12,14,16H,6-8H2,1-2H3.
What are the key properties of 1-[3-(2,3-dihydroxypropylsulfanylmethyl)-4-methoxyphenyl]ethanone?
1-[3-(2,3-dihydroxypropylsulfanylmethyl)-4-methoxyphenyl]ethanone has a molecular weight of 270.35 g/mol, XLogP of 1.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,3-dihydroxypropylsulfanylmethyl)-4-methoxyphenyl]ethanone is sourced from PubChem (CID 79682975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).