1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]ethanol

C13H18O4S — CID 55246678

IUPAC1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]ethanol
SMILESCc1ccc(C(C)O)c(OC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C13H18O4S/c1-9-3-4-12(10(2)14)13(7-9)17-11-5-6-18(15,16)8-11/h3-4,7,10-11,14H,5-6,8H2,1-2H3
InChIKeySTPJZHZNZOQDTP-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.61
Rot. Bonds3

About 1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]ethanol

1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]ethanol (PubChem CID 55246678) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is 1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]ethanol.

Molecular Properties

Compound Name1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]ethanol
PubChem CID55246678
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]ethanol
SMILESCc1ccc(C(C)O)c(OC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C13H18O4S/c1-9-3-4-12(10(2)14)13(7-9)17-11-5-6-18(15,16)8-11/h3-4,7,10-11,14H,5-6,8H2,1-2H3
InChIKeySTPJZHZNZOQDTP-UHFFFAOYSA-N
XLogP1.61
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 ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]ethanamine
CID 55246862
(1R)-1-[4-bromo-2-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanol
CID 102948735
1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]-N-methylethanamine
CID 55246489
1-[2-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanol
CID 54914608
1-(2-cyclopentyloxy-4-methylphenyl)ethanol
CID 63650282
(1S)-1-(2-cycloheptyloxy-4-methylphenyl)ethanol
CID 82928224
1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]ethanone
CID 63651713
2-(1,1-dioxothiolan-3-yl)oxy-5-methylaniline
CID 61313611
1-[4-methyl-2-(oxan-4-yloxy)phenyl]ethanol
CID 63935425
(1R)-1-[2-(3,4-dimethylcyclohexyl)oxy-4-methylphenyl]ethanol
CID 64738581
1-[2-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine
CID 54914959
(1R)-1-[4-methyl-2-(oxan-3-yloxy)phenyl]ethanol
CID 107135084

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]ethanol?
The IUPAC name of 1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]ethanol (CID 55246678) is 1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]ethanol.
What is the SMILES notation for 1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]ethanol?
The canonical SMILES for 1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]ethanol is Cc1ccc(C(C)O)c(OC2CCS(=O)(=O)C2)c1.
What is the InChIKey of 1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]ethanol?
The InChIKey is STPJZHZNZOQDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-9-3-4-12(10(2)14)13(7-9)17-11-5-6-18(15,16)8-11/h3-4,7,10-11,14H,5-6,8H2,1-2H3.
What are the key properties of 1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]ethanol?
1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]ethanol has a molecular weight of 270.35 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]ethanol is sourced from PubChem (CID 55246678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).