2-(3-hydroxy-2-methylpropyl)sulfanyl-1-(4-hydroxyphenyl)ethanone

C12H16O3S — CID 66106063

IUPAC2-(3-hydroxy-2-methylpropyl)sulfanyl-1-(4-hydroxyphenyl)ethanone
SMILESCC(CO)CSCC(=O)c1ccc(O)cc1
InChIInChI=1S/C12H16O3S/c1-9(6-13)7-16-8-12(15)10-2-4-11(14)5-3-10/h2-5,9,13-14H,6-8H2,1H3
InChIKeyDSEOCFJZJAPGGM-UHFFFAOYSA-N
MW240.32 g/mol
LogP1.94
Rot. Bonds6

About 2-(3-hydroxy-2-methylpropyl)sulfanyl-1-(4-hydroxyphenyl)ethanone

2-(3-hydroxy-2-methylpropyl)sulfanyl-1-(4-hydroxyphenyl)ethanone (PubChem CID 66106063) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 2-(3-hydroxy-2-methylpropyl)sulfanyl-1-(4-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-(3-hydroxy-2-methylpropyl)sulfanyl-1-(4-hydroxyphenyl)ethanone
PubChem CID66106063
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name2-(3-hydroxy-2-methylpropyl)sulfanyl-1-(4-hydroxyphenyl)ethanone
SMILESCC(CO)CSCC(=O)c1ccc(O)cc1
InChIInChI=1S/C12H16O3S/c1-9(6-13)7-16-8-12(15)10-2-4-11(14)5-3-10/h2-5,9,13-14H,6-8H2,1H3
InChIKeyDSEOCFJZJAPGGM-UHFFFAOYSA-N
XLogP1.94
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-difluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylethanone
CID 66105388
1-(4-tert-butylphenyl)-2-(2-methylpropylsulfanyl)ethanone
CID 60625119
1-(4-hydroxyphenyl)-2-(3-hydroxypropylsulfanyl)ethanone
CID 66128094
2-(2-methylpropylsulfanyl)-1-(4-propan-2-ylphenyl)ethanone
CID 43412801
1-(4-bromophenyl)-2-(2-methylpropylsulfanyl)ethanone
CID 43412794
N-(4-acetylphenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylacetamide
CID 66104887
1-(4-bromophenyl)-4-(3-hydroxy-2-methylpropyl)sulfanylbutan-1-one
CID 66104959
1-(4-ethoxyphenyl)-2-(2-methylpropylsulfanyl)ethanone
CID 43412755
1-(3-hydroxy-2-methylpropyl)sulfanyl-3-phenylpropan-2-one
CID 66103400
2-(3-hydroxy-2-methylpropyl)sulfanyl-1-(2-methoxy-4-methylphenyl)ethanone
CID 66102960
2-(2-methylbutylsulfanyl)-1-(1-methylpyrrol-3-yl)ethanone
CID 103749727
1-(4-fluorophenyl)-3-(3-hydroxy-2-methylpropyl)sulfanylpropan-2-one
CID 66103856

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-2-methylpropyl)sulfanyl-1-(4-hydroxyphenyl)ethanone?
The IUPAC name of 2-(3-hydroxy-2-methylpropyl)sulfanyl-1-(4-hydroxyphenyl)ethanone (CID 66106063) is 2-(3-hydroxy-2-methylpropyl)sulfanyl-1-(4-hydroxyphenyl)ethanone.
What is the SMILES notation for 2-(3-hydroxy-2-methylpropyl)sulfanyl-1-(4-hydroxyphenyl)ethanone?
The canonical SMILES for 2-(3-hydroxy-2-methylpropyl)sulfanyl-1-(4-hydroxyphenyl)ethanone is CC(CO)CSCC(=O)c1ccc(O)cc1.
What is the InChIKey of 2-(3-hydroxy-2-methylpropyl)sulfanyl-1-(4-hydroxyphenyl)ethanone?
The InChIKey is DSEOCFJZJAPGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-9(6-13)7-16-8-12(15)10-2-4-11(14)5-3-10/h2-5,9,13-14H,6-8H2,1H3.
What are the key properties of 2-(3-hydroxy-2-methylpropyl)sulfanyl-1-(4-hydroxyphenyl)ethanone?
2-(3-hydroxy-2-methylpropyl)sulfanyl-1-(4-hydroxyphenyl)ethanone has a molecular weight of 240.32 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-2-methylpropyl)sulfanyl-1-(4-hydroxyphenyl)ethanone is sourced from PubChem (CID 66106063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).