(2R,3R)-2,3-dibromo-3-methyl-1,1-dioxo-2H-thiochromen-4-one

C10H8Br2O3S — CID 54587113

IUPAC(2R,3R)-2,3-dibromo-3-methyl-1,1-dioxo-2H-thiochromen-4-one
SMILESC[C@@]1(Br)C(=O)c2ccccc2S(=O)(=O)[C@@H]1Br
InChIInChI=1S/C10H8Br2O3S/c1-10(12)8(13)6-4-2-3-5-7(6)16(14,15)9(10)11/h2-5,9H,1H3/t9-,10+/m0/s1
InChIKeyZQYYSPRKFNDCEX-VHSXEESVSA-N
MW368.05 g/mol
LogP2.53
Rot. Bonds

About (2R,3R)-2,3-dibromo-3-methyl-1,1-dioxo-2H-thiochromen-4-one

(2R,3R)-2,3-dibromo-3-methyl-1,1-dioxo-2H-thiochromen-4-one (PubChem CID 54587113) has the molecular formula C10H8Br2O3S and a molecular weight of 368.05 g/mol. Its IUPAC name is (2R,3R)-2,3-dibromo-3-methyl-1,1-dioxo-2H-thiochromen-4-one.

Molecular Properties

Compound Name(2R,3R)-2,3-dibromo-3-methyl-1,1-dioxo-2H-thiochromen-4-one
PubChem CID54587113
Molecular FormulaC10H8Br2O3S
Molecular Weight368.05 g/mol
Exact Mass365.86
IUPAC Name(2R,3R)-2,3-dibromo-3-methyl-1,1-dioxo-2H-thiochromen-4-one
SMILESC[C@@]1(Br)C(=O)c2ccccc2S(=O)(=O)[C@@H]1Br
InChIInChI=1S/C10H8Br2O3S/c1-10(12)8(13)6-4-2-3-5-7(6)16(14,15)9(10)11/h2-5,9H,1H3/t9-,10+/m0/s1
InChIKeyZQYYSPRKFNDCEX-VHSXEESVSA-N
XLogP2.53
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.05
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dibromo-3-methyl-1,1-dioxo-2H-thiochromen-4-one?
The IUPAC name of (2R,3R)-2,3-dibromo-3-methyl-1,1-dioxo-2H-thiochromen-4-one (CID 54587113) is (2R,3R)-2,3-dibromo-3-methyl-1,1-dioxo-2H-thiochromen-4-one.
What is the SMILES notation for (2R,3R)-2,3-dibromo-3-methyl-1,1-dioxo-2H-thiochromen-4-one?
The canonical SMILES for (2R,3R)-2,3-dibromo-3-methyl-1,1-dioxo-2H-thiochromen-4-one is C[C@@]1(Br)C(=O)c2ccccc2S(=O)(=O)[C@@H]1Br.
What is the InChIKey of (2R,3R)-2,3-dibromo-3-methyl-1,1-dioxo-2H-thiochromen-4-one?
The InChIKey is ZQYYSPRKFNDCEX-VHSXEESVSA-N. The full InChI is InChI=1S/C10H8Br2O3S/c1-10(12)8(13)6-4-2-3-5-7(6)16(14,15)9(10)11/h2-5,9H,1H3/t9-,10+/m0/s1.
What are the key properties of (2R,3R)-2,3-dibromo-3-methyl-1,1-dioxo-2H-thiochromen-4-one?
(2R,3R)-2,3-dibromo-3-methyl-1,1-dioxo-2H-thiochromen-4-one has a molecular weight of 368.05 g/mol, XLogP of 2.53, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-dibromo-3-methyl-1,1-dioxo-2H-thiochromen-4-one is sourced from PubChem (CID 54587113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).