4-(2-bromo-4-methylanilino)-1,1-dioxothiolan-3-ol

C11H14BrNO3S — CID 60884246

IUPAC4-(2-bromo-4-methylanilino)-1,1-dioxothiolan-3-ol
SMILESCc1ccc(NC2CS(=O)(=O)CC2O)c(Br)c1
InChIInChI=1S/C11H14BrNO3S/c1-7-2-3-9(8(12)4-7)13-10-5-17(15,16)6-11(10)14/h2-4,10-11,13-14H,5-6H2,1H3
InChIKeyIFTGHUTZCRMETF-UHFFFAOYSA-N
MW320.21 g/mol
LogP1.33
Rot. Bonds2

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

4-(2-bromo-4-methylanilino)-1,1-dioxothiolan-3-ol (PubChem CID 60884246) has the molecular formula C11H14BrNO3S and a molecular weight of 320.21 g/mol. Its IUPAC name is 4-(2-bromo-4-methylanilino)-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-(2-bromo-4-methylanilino)-1,1-dioxothiolan-3-ol
PubChem CID60884246
Molecular FormulaC11H14BrNO3S
Molecular Weight320.21 g/mol
Exact Mass318.99
IUPAC Name4-(2-bromo-4-methylanilino)-1,1-dioxothiolan-3-ol
SMILESCc1ccc(NC2CS(=O)(=O)CC2O)c(Br)c1
InChIInChI=1S/C11H14BrNO3S/c1-7-2-3-9(8(12)4-7)13-10-5-17(15,16)6-11(10)14/h2-4,10-11,13-14H,5-6H2,1H3
InChIKeyIFTGHUTZCRMETF-UHFFFAOYSA-N
XLogP1.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.21
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-bromoanilino)-1,1-dioxothiolan-3-ol
CID 21238967
4-(2,4-dibromo-5-methoxyanilino)-1,1-dioxothiolan-3-ol
CID 103413334
4-(4-bromo-2-fluoroanilino)-1,1-dioxothiolan-3-ol
CID 60885079
4-(5-bromo-2-chloroanilino)-1,1-dioxothiolan-3-ol
CID 62913766
4-(2-hydroxyanilino)-1,1-dioxothiolan-3-ol
CID 3635149
2-(2-bromo-4-methylanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 52526163
(3S,4R)-4-(2-chloroanilino)-1,1-dioxothiolan-3-ol
CID 2435929
N,N'-bis(2-bromo-4-methylphenyl)butanediamide
CID 1039655
N-(2-bromo-4-methylphenyl)thian-4-amine
CID 43511235
(3S,4R)-4-(3-hydroxyanilino)-1,1-dioxothiolan-3-ol
CID 7058971
6-N-(2-bromo-4-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine
CID 112862022
(3R,4R)-4-(2-ethyl-6-methylanilino)-1,1-dioxothiolan-3-ol
CID 1413789

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-methylanilino)-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-(2-bromo-4-methylanilino)-1,1-dioxothiolan-3-ol (CID 60884246) is 4-(2-bromo-4-methylanilino)-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-(2-bromo-4-methylanilino)-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-(2-bromo-4-methylanilino)-1,1-dioxothiolan-3-ol is Cc1ccc(NC2CS(=O)(=O)CC2O)c(Br)c1.
What is the InChIKey of 4-(2-bromo-4-methylanilino)-1,1-dioxothiolan-3-ol?
The InChIKey is IFTGHUTZCRMETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3S/c1-7-2-3-9(8(12)4-7)13-10-5-17(15,16)6-11(10)14/h2-4,10-11,13-14H,5-6H2,1H3.
What are the key properties of 4-(2-bromo-4-methylanilino)-1,1-dioxothiolan-3-ol?
4-(2-bromo-4-methylanilino)-1,1-dioxothiolan-3-ol has a molecular weight of 320.21 g/mol, XLogP of 1.33, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-methylanilino)-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 60884246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).