4-(5-bromo-2-chloroanilino)-1,1-dioxothiolan-3-ol

C10H11BrClNO3S — CID 62913766

IUPAC4-(5-bromo-2-chloroanilino)-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)CC(O)C(Nc2cc(Br)ccc2Cl)C1
InChIInChI=1S/C10H11BrClNO3S/c11-6-1-2-7(12)8(3-6)13-9-4-17(15,16)5-10(9)14/h1-3,9-10,13-14H,4-5H2
InChIKeyIICQDHFBBQTKCM-UHFFFAOYSA-N
MW340.63 g/mol
LogP1.67
Rot. Bonds2

About 4-(5-bromo-2-chloroanilino)-1,1-dioxothiolan-3-ol

4-(5-bromo-2-chloroanilino)-1,1-dioxothiolan-3-ol (PubChem CID 62913766) has the molecular formula C10H11BrClNO3S and a molecular weight of 340.63 g/mol. Its IUPAC name is 4-(5-bromo-2-chloroanilino)-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-(5-bromo-2-chloroanilino)-1,1-dioxothiolan-3-ol
PubChem CID62913766
Molecular FormulaC10H11BrClNO3S
Molecular Weight340.63 g/mol
Exact Mass338.93
IUPAC Name4-(5-bromo-2-chloroanilino)-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)CC(O)C(Nc2cc(Br)ccc2Cl)C1
InChIInChI=1S/C10H11BrClNO3S/c11-6-1-2-7(12)8(3-6)13-9-4-17(15,16)5-10(9)14/h1-3,9-10,13-14H,4-5H2
InChIKeyIICQDHFBBQTKCM-UHFFFAOYSA-N
XLogP1.67
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.63
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-bromo-2-fluoroanilino)-1,1-dioxothiolan-3-ol
CID 60885079
(3S,4R)-4-(2-chloroanilino)-1,1-dioxothiolan-3-ol
CID 2435929
(3R,4R)-4-(2,4-dichloroanilino)-1,1-dioxothiolan-3-ol
CID 129365592
4-(2-bromoanilino)-1,1-dioxothiolan-3-ol
CID 21238967
4-(2,6-dichloro-4-fluoroanilino)-1,1-dioxothiolan-3-ol
CID 83079482
4-(2-bromo-4-methylanilino)-1,1-dioxothiolan-3-ol
CID 60884246
4-(2-hydroxyanilino)-1,1-dioxothiolan-3-ol
CID 3635149
N-(5-bromo-2-chlorophenyl)cycloheptanamine
CID 63477399
N-(5-bromo-2-chlorophenyl)thietan-3-amine
CID 130870688
N-(5-bromo-2-chlorophenyl)-2-cyclobutylacetamide
CID 103707266
N-(2,5-dichlorophenyl)-2-[2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]ethylamino]acetamide
CID 164663413
4-(2,4-dibromo-5-methoxyanilino)-1,1-dioxothiolan-3-ol
CID 103413334

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-chloroanilino)-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-(5-bromo-2-chloroanilino)-1,1-dioxothiolan-3-ol (CID 62913766) is 4-(5-bromo-2-chloroanilino)-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-(5-bromo-2-chloroanilino)-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-(5-bromo-2-chloroanilino)-1,1-dioxothiolan-3-ol is O=S1(=O)CC(O)C(Nc2cc(Br)ccc2Cl)C1.
What is the InChIKey of 4-(5-bromo-2-chloroanilino)-1,1-dioxothiolan-3-ol?
The InChIKey is IICQDHFBBQTKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrClNO3S/c11-6-1-2-7(12)8(3-6)13-9-4-17(15,16)5-10(9)14/h1-3,9-10,13-14H,4-5H2.
What are the key properties of 4-(5-bromo-2-chloroanilino)-1,1-dioxothiolan-3-ol?
4-(5-bromo-2-chloroanilino)-1,1-dioxothiolan-3-ol has a molecular weight of 340.63 g/mol, XLogP of 1.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-chloroanilino)-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 62913766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).