4-(2-bromoanilino)-1,1-dioxothiolan-3-ol

C10H12BrNO3S — CID 21238967

IUPAC4-(2-bromoanilino)-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)CC(O)C(Nc2ccccc2Br)C1
InChIInChI=1S/C10H12BrNO3S/c11-7-3-1-2-4-8(7)12-9-5-16(14,15)6-10(9)13/h1-4,9-10,12-13H,5-6H2
InChIKeyQYDWDZCDHOHLJP-UHFFFAOYSA-N
MW306.18 g/mol
LogP1.02
Rot. Bonds2

About 4-(2-bromoanilino)-1,1-dioxothiolan-3-ol

4-(2-bromoanilino)-1,1-dioxothiolan-3-ol (PubChem CID 21238967) has the molecular formula C10H12BrNO3S and a molecular weight of 306.18 g/mol. Its IUPAC name is 4-(2-bromoanilino)-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-(2-bromoanilino)-1,1-dioxothiolan-3-ol
PubChem CID21238967
Molecular FormulaC10H12BrNO3S
Molecular Weight306.18 g/mol
Exact Mass304.97
IUPAC Name4-(2-bromoanilino)-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)CC(O)C(Nc2ccccc2Br)C1
InChIInChI=1S/C10H12BrNO3S/c11-7-3-1-2-4-8(7)12-9-5-16(14,15)6-10(9)13/h1-4,9-10,12-13H,5-6H2
InChIKeyQYDWDZCDHOHLJP-UHFFFAOYSA-N
XLogP1.02
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.18
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-hydroxyanilino)-1,1-dioxothiolan-3-ol
CID 3635149
(3S,4R)-4-(2-chloroanilino)-1,1-dioxothiolan-3-ol
CID 2435929
4-(2-bromo-4-methylanilino)-1,1-dioxothiolan-3-ol
CID 60884246
4-(5-bromo-2-chloroanilino)-1,1-dioxothiolan-3-ol
CID 62913766
4-(3-fluoro-2-iodoanilino)-1,1-dioxothiolan-3-ol
CID 114259861
4-(4-bromo-2-fluoroanilino)-1,1-dioxothiolan-3-ol
CID 60885079
4-(2,4-dibromo-5-methoxyanilino)-1,1-dioxothiolan-3-ol
CID 103413334
(3R,4R)-4-(2,4-dichloroanilino)-1,1-dioxothiolan-3-ol
CID 129365592
(3S,4R)-4-(3-hydroxyanilino)-1,1-dioxothiolan-3-ol
CID 7058971
4-[2-(4-hydroxy-1,1-dioxothiolan-3-yl)hydrazinyl]-1,1-dioxothiolan-3-ol
CID 3831220
(3S,4S)-4-(benzhydrylamino)-1,1-dioxothiolan-3-ol
CID 129323198
4-[[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]benzoic acid
CID 95795311

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoanilino)-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-(2-bromoanilino)-1,1-dioxothiolan-3-ol (CID 21238967) is 4-(2-bromoanilino)-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-(2-bromoanilino)-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-(2-bromoanilino)-1,1-dioxothiolan-3-ol is O=S1(=O)CC(O)C(Nc2ccccc2Br)C1.
What is the InChIKey of 4-(2-bromoanilino)-1,1-dioxothiolan-3-ol?
The InChIKey is QYDWDZCDHOHLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO3S/c11-7-3-1-2-4-8(7)12-9-5-16(14,15)6-10(9)13/h1-4,9-10,12-13H,5-6H2.
What are the key properties of 4-(2-bromoanilino)-1,1-dioxothiolan-3-ol?
4-(2-bromoanilino)-1,1-dioxothiolan-3-ol has a molecular weight of 306.18 g/mol, XLogP of 1.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoanilino)-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 21238967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).