2-(2-bromoanilino)-2-(thiolan-3-yl)acetic acid

C12H14BrNO2S — CID 107133026

IUPAC2-(2-bromoanilino)-2-(thiolan-3-yl)acetic acid
SMILESO=C(O)C(Nc1ccccc1Br)C1CCSC1
InChIInChI=1S/C12H14BrNO2S/c13-9-3-1-2-4-10(9)14-11(12(15)16)8-5-6-17-7-8/h1-4,8,11,14H,5-7H2,(H,15,16)
InChIKeyRIPCUVYRJNIFES-UHFFFAOYSA-N
MW316.22 g/mol
LogP3.07
Rot. Bonds4

About 2-(2-bromoanilino)-2-(thiolan-3-yl)acetic acid

2-(2-bromoanilino)-2-(thiolan-3-yl)acetic acid (PubChem CID 107133026) has the molecular formula C12H14BrNO2S and a molecular weight of 316.22 g/mol. Its IUPAC name is 2-(2-bromoanilino)-2-(thiolan-3-yl)acetic acid.

Molecular Properties

Compound Name2-(2-bromoanilino)-2-(thiolan-3-yl)acetic acid
PubChem CID107133026
Molecular FormulaC12H14BrNO2S
Molecular Weight316.22 g/mol
Exact Mass314.99
IUPAC Name2-(2-bromoanilino)-2-(thiolan-3-yl)acetic acid
SMILESO=C(O)C(Nc1ccccc1Br)C1CCSC1
InChIInChI=1S/C12H14BrNO2S/c13-9-3-1-2-4-10(9)14-11(12(15)16)8-5-6-17-7-8/h1-4,8,11,14H,5-7H2,(H,15,16)
InChIKeyRIPCUVYRJNIFES-UHFFFAOYSA-N
XLogP3.07
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclopropyl-2-(2,6-dibromoanilino)acetic acid
CID 107601020
2-(3-fluoroanilino)-2-(thiolan-3-yl)acetic acid
CID 107133036
2-(4-methoxyanilino)-2-(thiolan-3-yl)acetic acid
CID 107132999
2-(2-bromo-4-chloroanilino)-2-cyclopropylacetic acid
CID 103259308
2-bromo-N-(dicyclopropylmethyl)aniline
CID 43362785
ethyl 2-(2-methoxyanilino)-2-(thiolan-3-yl)acetate
CID 107133035
2-(4-bromo-2,3-dichloroanilino)-2-cyclopropylacetic acid
CID 107791302
2-(3-bromo-2-carbamoylanilino)-2-cyclohexylacetic acid
CID 114880085
2-(2-bromo-4-cyanoanilino)-2-cyclopropylacetic acid
CID 82797571
2-(ethylamino)-2-(thiolan-3-yl)acetic acid
CID 107132983
methyl 2-(4-bromoanilino)-2-(thiolan-3-yl)acetate
CID 107133028
methyl 2-(2-bromoanilino)-2-(oxolan-3-yl)acetate
CID 54890349

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoanilino)-2-(thiolan-3-yl)acetic acid?
The IUPAC name of 2-(2-bromoanilino)-2-(thiolan-3-yl)acetic acid (CID 107133026) is 2-(2-bromoanilino)-2-(thiolan-3-yl)acetic acid.
What is the SMILES notation for 2-(2-bromoanilino)-2-(thiolan-3-yl)acetic acid?
The canonical SMILES for 2-(2-bromoanilino)-2-(thiolan-3-yl)acetic acid is O=C(O)C(Nc1ccccc1Br)C1CCSC1.
What is the InChIKey of 2-(2-bromoanilino)-2-(thiolan-3-yl)acetic acid?
The InChIKey is RIPCUVYRJNIFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2S/c13-9-3-1-2-4-10(9)14-11(12(15)16)8-5-6-17-7-8/h1-4,8,11,14H,5-7H2,(H,15,16).
What are the key properties of 2-(2-bromoanilino)-2-(thiolan-3-yl)acetic acid?
2-(2-bromoanilino)-2-(thiolan-3-yl)acetic acid has a molecular weight of 316.22 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoanilino)-2-(thiolan-3-yl)acetic acid is sourced from PubChem (CID 107133026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).