1,1-dioxo-4-(2-propan-2-ylphenoxy)thiolan-3-ol

C13H18O4S — CID 60880293

IUPAC1,1-dioxo-4-(2-propan-2-ylphenoxy)thiolan-3-ol
SMILESCC(C)c1ccccc1OC1CS(=O)(=O)CC1O
InChIInChI=1S/C13H18O4S/c1-9(2)10-5-3-4-6-12(10)17-13-8-18(15,16)7-11(13)14/h3-6,9,11,13-14H,7-8H2,1-2H3
InChIKeyIBDRGKIEGKYBMW-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.35
Rot. Bonds3

About 1,1-dioxo-4-(2-propan-2-ylphenoxy)thiolan-3-ol

1,1-dioxo-4-(2-propan-2-ylphenoxy)thiolan-3-ol (PubChem CID 60880293) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is 1,1-dioxo-4-(2-propan-2-ylphenoxy)thiolan-3-ol.

Molecular Properties

Compound Name1,1-dioxo-4-(2-propan-2-ylphenoxy)thiolan-3-ol
PubChem CID60880293
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name1,1-dioxo-4-(2-propan-2-ylphenoxy)thiolan-3-ol
SMILESCC(C)c1ccccc1OC1CS(=O)(=O)CC1O
InChIInChI=1S/C13H18O4S/c1-9(2)10-5-3-4-6-12(10)17-13-8-18(15,16)7-11(13)14/h3-6,9,11,13-14H,7-8H2,1-2H3
InChIKeyIBDRGKIEGKYBMW-UHFFFAOYSA-N
XLogP1.35
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-1,1-dioxothiolan-3-ol
CID 60885090
4-[2-[(E)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]-1,1-dioxothiolan-3-ol
CID 60884883
4-[2-(1-aminoethyl)-5-bromophenoxy]-1,1-dioxothiolan-3-ol
CID 102946444
4-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]-1,1-dioxothiolan-3-ol
CID 102947240
4-(2-methyl-3-nitrophenoxy)-1,1-dioxothiolan-3-ol
CID 60880094
2-chloro-6-(4-hydroxy-1,1-dioxothiolan-3-yl)oxybenzaldehyde
CID 60885910
1-[4-fluoro-2-(4-hydroxy-1,1-dioxothiolan-3-yl)oxyphenyl]ethanone
CID 63069387
3-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-6-methylpyridine-2-carboxylic acid
CID 79158865
2-(2-propan-2-ylphenoxy)-4-propylcyclohexan-1-ol
CID 63473096
5-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-3,4-dihydro-2H-naphthalen-1-one
CID 65454441
1-[2-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanol
CID 54914608
3-(2-propan-2-ylphenoxy)cyclohexan-1-ol
CID 79619454

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-4-(2-propan-2-ylphenoxy)thiolan-3-ol?
The IUPAC name of 1,1-dioxo-4-(2-propan-2-ylphenoxy)thiolan-3-ol (CID 60880293) is 1,1-dioxo-4-(2-propan-2-ylphenoxy)thiolan-3-ol.
What is the SMILES notation for 1,1-dioxo-4-(2-propan-2-ylphenoxy)thiolan-3-ol?
The canonical SMILES for 1,1-dioxo-4-(2-propan-2-ylphenoxy)thiolan-3-ol is CC(C)c1ccccc1OC1CS(=O)(=O)CC1O.
What is the InChIKey of 1,1-dioxo-4-(2-propan-2-ylphenoxy)thiolan-3-ol?
The InChIKey is IBDRGKIEGKYBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-9(2)10-5-3-4-6-12(10)17-13-8-18(15,16)7-11(13)14/h3-6,9,11,13-14H,7-8H2,1-2H3.
What are the key properties of 1,1-dioxo-4-(2-propan-2-ylphenoxy)thiolan-3-ol?
1,1-dioxo-4-(2-propan-2-ylphenoxy)thiolan-3-ol has a molecular weight of 270.35 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-4-(2-propan-2-ylphenoxy)thiolan-3-ol is sourced from PubChem (CID 60880293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).