2-(3-bromoanilino)-2-(4-bromo-5-methylthiophen-2-yl)ethanol

C13H13Br2NOS — CID 102843406

IUPAC2-(3-bromoanilino)-2-(4-bromo-5-methylthiophen-2-yl)ethanol
SMILESCc1sc(C(CO)Nc2cccc(Br)c2)cc1Br
InChIInChI=1S/C13H13Br2NOS/c1-8-11(15)6-13(18-8)12(7-17)16-10-4-2-3-9(14)5-10/h2-6,12,16-17H,7H2,1H3
InChIKeyPJEMLCQOCSEYFY-UHFFFAOYSA-N
MW391.13 g/mol
LogP4.73
Rot. Bonds4

About 2-(3-bromoanilino)-2-(4-bromo-5-methylthiophen-2-yl)ethanol

2-(3-bromoanilino)-2-(4-bromo-5-methylthiophen-2-yl)ethanol (PubChem CID 102843406) has the molecular formula C13H13Br2NOS and a molecular weight of 391.13 g/mol. Its IUPAC name is 2-(3-bromoanilino)-2-(4-bromo-5-methylthiophen-2-yl)ethanol.

Molecular Properties

Compound Name2-(3-bromoanilino)-2-(4-bromo-5-methylthiophen-2-yl)ethanol
PubChem CID102843406
Molecular FormulaC13H13Br2NOS
Molecular Weight391.13 g/mol
Exact Mass388.91
IUPAC Name2-(3-bromoanilino)-2-(4-bromo-5-methylthiophen-2-yl)ethanol
SMILESCc1sc(C(CO)Nc2cccc(Br)c2)cc1Br
InChIInChI=1S/C13H13Br2NOS/c1-8-11(15)6-13(18-8)12(7-17)16-10-4-2-3-9(14)5-10/h2-6,12,16-17H,7H2,1H3
InChIKeyPJEMLCQOCSEYFY-UHFFFAOYSA-N
XLogP4.73
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.13
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromoanilino)-2-(2-methylphenyl)ethanol
CID 61048065
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2-(4-bromo-5-methylthiophen-2-yl)-2-(3-methylanilino)acetonitrile
CID 102840148
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CID 61048900
2-(3-bromophenyl)-2-(3-chloroanilino)ethanol
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2-(3-bromoanilino)-2-(4-cyclopropylphenyl)ethanol
CID 79979786
4-[1-(3-bromoanilino)-2-hydroxyethyl]-2-fluorophenol
CID 107693460
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CID 61050180

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromoanilino)-2-(4-bromo-5-methylthiophen-2-yl)ethanol?
The IUPAC name of 2-(3-bromoanilino)-2-(4-bromo-5-methylthiophen-2-yl)ethanol (CID 102843406) is 2-(3-bromoanilino)-2-(4-bromo-5-methylthiophen-2-yl)ethanol.
What is the SMILES notation for 2-(3-bromoanilino)-2-(4-bromo-5-methylthiophen-2-yl)ethanol?
The canonical SMILES for 2-(3-bromoanilino)-2-(4-bromo-5-methylthiophen-2-yl)ethanol is Cc1sc(C(CO)Nc2cccc(Br)c2)cc1Br.
What is the InChIKey of 2-(3-bromoanilino)-2-(4-bromo-5-methylthiophen-2-yl)ethanol?
The InChIKey is PJEMLCQOCSEYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br2NOS/c1-8-11(15)6-13(18-8)12(7-17)16-10-4-2-3-9(14)5-10/h2-6,12,16-17H,7H2,1H3.
What are the key properties of 2-(3-bromoanilino)-2-(4-bromo-5-methylthiophen-2-yl)ethanol?
2-(3-bromoanilino)-2-(4-bromo-5-methylthiophen-2-yl)ethanol has a molecular weight of 391.13 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromoanilino)-2-(4-bromo-5-methylthiophen-2-yl)ethanol is sourced from PubChem (CID 102843406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).