2-amino-3-(4-bromo-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylpropanoic acid

C9H12BrNO3S — CID 53463375

IUPAC2-amino-3-(4-bromo-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylpropanoic acid
SMILESNC(CSC1C=CC(Br)=CC1O)C(=O)O
InChIInChI=1S/C9H12BrNO3S/c10-5-1-2-8(7(12)3-5)15-4-6(11)9(13)14/h1-3,6-8,12H,4,11H2,(H,13,14)
InChIKeyCLDKGLIVYJSIPH-UHFFFAOYSA-N
MW294.17 g/mol
LogP0.71
Rot. Bonds4

About 2-amino-3-(4-bromo-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylpropanoic acid

2-amino-3-(4-bromo-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylpropanoic acid (PubChem CID 53463375) has the molecular formula C9H12BrNO3S and a molecular weight of 294.17 g/mol. Its IUPAC name is 2-amino-3-(4-bromo-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-(4-bromo-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylpropanoic acid
PubChem CID53463375
Molecular FormulaC9H12BrNO3S
Molecular Weight294.17 g/mol
Exact Mass292.97
IUPAC Name2-amino-3-(4-bromo-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylpropanoic acid
SMILESNC(CSC1C=CC(Br)=CC1O)C(=O)O
InChIInChI=1S/C9H12BrNO3S/c10-5-1-2-8(7(12)3-5)15-4-6(11)9(13)14/h1-3,6-8,12H,4,11H2,(H,13,14)
InChIKeyCLDKGLIVYJSIPH-UHFFFAOYSA-N
XLogP0.71
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.17
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-bromo-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylpropanoic acid?
The IUPAC name of 2-amino-3-(4-bromo-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylpropanoic acid (CID 53463375) is 2-amino-3-(4-bromo-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylpropanoic acid.
What is the SMILES notation for 2-amino-3-(4-bromo-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylpropanoic acid?
The canonical SMILES for 2-amino-3-(4-bromo-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylpropanoic acid is NC(CSC1C=CC(Br)=CC1O)C(=O)O.
What is the InChIKey of 2-amino-3-(4-bromo-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylpropanoic acid?
The InChIKey is CLDKGLIVYJSIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO3S/c10-5-1-2-8(7(12)3-5)15-4-6(11)9(13)14/h1-3,6-8,12H,4,11H2,(H,13,14).
What are the key properties of 2-amino-3-(4-bromo-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylpropanoic acid?
2-amino-3-(4-bromo-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylpropanoic acid has a molecular weight of 294.17 g/mol, XLogP of 0.71, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-bromo-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylpropanoic acid is sourced from PubChem (CID 53463375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).