(2R)-2-ethyl-1,1-dioxo-1-benzothiophen-3-one

C10H10O3S — CID 822395

IUPAC(2R)-2-ethyl-1,1-dioxo-1-benzothiophen-3-one
SMILESCC[C@@H]1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C10H10O3S/c1-2-8-10(11)7-5-3-4-6-9(7)14(8,12)13/h3-6,8H,2H2,1H3/t8-/m1/s1
InChIKeyQGORIRPNIXUMQP-MRVPVSSYSA-N
MW210.25 g/mol
LogP1.44
Rot. Bonds1

About (2R)-2-ethyl-1,1-dioxo-1-benzothiophen-3-one

(2R)-2-ethyl-1,1-dioxo-1-benzothiophen-3-one (PubChem CID 822395) has the molecular formula C10H10O3S and a molecular weight of 210.25 g/mol. Its IUPAC name is (2R)-2-ethyl-1,1-dioxo-1-benzothiophen-3-one.

Molecular Properties

Compound Name(2R)-2-ethyl-1,1-dioxo-1-benzothiophen-3-one
PubChem CID822395
Molecular FormulaC10H10O3S
Molecular Weight210.25 g/mol
Exact Mass210.04
IUPAC Name(2R)-2-ethyl-1,1-dioxo-1-benzothiophen-3-one
SMILESCC[C@@H]1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C10H10O3S/c1-2-8-10(11)7-5-3-4-6-9(7)14(8,12)13/h3-6,8H,2H2,1H3/t8-/m1/s1
InChIKeyQGORIRPNIXUMQP-MRVPVSSYSA-N
XLogP1.44
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-ethyl-1,1-dioxo-1-benzothiophen-3-one?
The IUPAC name of (2R)-2-ethyl-1,1-dioxo-1-benzothiophen-3-one (CID 822395) is (2R)-2-ethyl-1,1-dioxo-1-benzothiophen-3-one.
What is the SMILES notation for (2R)-2-ethyl-1,1-dioxo-1-benzothiophen-3-one?
The canonical SMILES for (2R)-2-ethyl-1,1-dioxo-1-benzothiophen-3-one is CC[C@@H]1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of (2R)-2-ethyl-1,1-dioxo-1-benzothiophen-3-one?
The InChIKey is QGORIRPNIXUMQP-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H10O3S/c1-2-8-10(11)7-5-3-4-6-9(7)14(8,12)13/h3-6,8H,2H2,1H3/t8-/m1/s1.
What are the key properties of (2R)-2-ethyl-1,1-dioxo-1-benzothiophen-3-one?
(2R)-2-ethyl-1,1-dioxo-1-benzothiophen-3-one has a molecular weight of 210.25 g/mol, XLogP of 1.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-ethyl-1,1-dioxo-1-benzothiophen-3-one is sourced from PubChem (CID 822395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).