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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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).