3-[1-(1,1-dioxothiolan-3-yl)-1-hydroxyethyl]phenol

C12H16O4S — CID 115047818

IUPAC3-[1-(1,1-dioxothiolan-3-yl)-1-hydroxyethyl]phenol
SMILESCC(O)(c1cccc(O)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H16O4S/c1-12(14,9-3-2-4-11(13)7-9)10-5-6-17(15,16)8-10/h2-4,7,10,13-14H,5-6,8H2,1H3
InChIKeyVFTDZLBNUXFUEE-UHFFFAOYSA-N
MW256.32 g/mol
LogP1.03
Rot. Bonds2

About 3-[1-(1,1-dioxothiolan-3-yl)-1-hydroxyethyl]phenol

3-[1-(1,1-dioxothiolan-3-yl)-1-hydroxyethyl]phenol (PubChem CID 115047818) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is 3-[1-(1,1-dioxothiolan-3-yl)-1-hydroxyethyl]phenol.

Molecular Properties

Compound Name3-[1-(1,1-dioxothiolan-3-yl)-1-hydroxyethyl]phenol
PubChem CID115047818
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name3-[1-(1,1-dioxothiolan-3-yl)-1-hydroxyethyl]phenol
SMILESCC(O)(c1cccc(O)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H16O4S/c1-12(14,9-3-2-4-11(13)7-9)10-5-6-17(15,16)8-10/h2-4,7,10,13-14H,5-6,8H2,1H3
InChIKeyVFTDZLBNUXFUEE-UHFFFAOYSA-N
XLogP1.03
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-(1,1-dioxothiolan-3-yl)-1-fluoroethyl]phenol
CID 115048228
3-[1,3-dichloro-2-(3-methylphenyl)propan-2-yl]thiolane 1,1-dioxide
CID 79453651
2-cyclopropyl-2-(3-hydroxyphenyl)propanoic acid
CID 83833276
2-[1-(1,1-dioxothiolan-3-yl)-1-fluoroethyl]phenol
CID 115048234
(1S)-1-cyclopropyl-1-(3-methylphenyl)ethanol
CID 93311992
1-(3-tert-butylphenyl)-1-cyclopropylethanol
CID 91657928
(1,1-dioxothiolan-3-yl)-(3-hydroxyphenyl)azanium chloride
CID 21206268
3-[1,3-dibromo-2-(3-chlorophenyl)propan-2-yl]thiolane 1,1-dioxide
CID 79455512
3-[1-bromo-2-(bromomethyl)-3-(3-methylphenyl)propan-2-yl]thiolane 1,1-dioxide
CID 79453869
2-(1,1-dioxothiolan-3-yl)-2-phenyl-N-propylbutan-1-amine
CID 62724880
N-[2-(1,1-dioxothiolan-3-yl)-2-phenylbutyl]cyclopropanamine
CID 62725078
N-(3-hydroxyphenyl)-1,1-dioxothiolane-3-sulfonamide
CID 3738067

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,1-dioxothiolan-3-yl)-1-hydroxyethyl]phenol?
The IUPAC name of 3-[1-(1,1-dioxothiolan-3-yl)-1-hydroxyethyl]phenol (CID 115047818) is 3-[1-(1,1-dioxothiolan-3-yl)-1-hydroxyethyl]phenol.
What is the SMILES notation for 3-[1-(1,1-dioxothiolan-3-yl)-1-hydroxyethyl]phenol?
The canonical SMILES for 3-[1-(1,1-dioxothiolan-3-yl)-1-hydroxyethyl]phenol is CC(O)(c1cccc(O)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[1-(1,1-dioxothiolan-3-yl)-1-hydroxyethyl]phenol?
The InChIKey is VFTDZLBNUXFUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-12(14,9-3-2-4-11(13)7-9)10-5-6-17(15,16)8-10/h2-4,7,10,13-14H,5-6,8H2,1H3.
What are the key properties of 3-[1-(1,1-dioxothiolan-3-yl)-1-hydroxyethyl]phenol?
3-[1-(1,1-dioxothiolan-3-yl)-1-hydroxyethyl]phenol has a molecular weight of 256.32 g/mol, XLogP of 1.03, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,1-dioxothiolan-3-yl)-1-hydroxyethyl]phenol is sourced from PubChem (CID 115047818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).