2-acetamido-3-(4-chloro-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylpropanoic acid

C11H14ClNO4S — CID 163048309

IUPAC2-acetamido-3-(4-chloro-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylpropanoic acid
SMILESCC(=O)NC(CSC1C=CC(Cl)=CC1O)C(=O)O
InChIInChI=1S/C11H14ClNO4S/c1-6(14)13-8(11(16)17)5-18-10-3-2-7(12)4-9(10)15/h2-4,8-10,15H,5H2,1H3,(H,13,14)(H,16,17)
InChIKeyYDSIUSSIDCJEJW-UHFFFAOYSA-N
MW291.76 g/mol
LogP0.73
Rot. Bonds5

About 2-acetamido-3-(4-chloro-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylpropanoic acid

2-acetamido-3-(4-chloro-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylpropanoic acid (PubChem CID 163048309) has the molecular formula C11H14ClNO4S and a molecular weight of 291.76 g/mol. Its IUPAC name is 2-acetamido-3-(4-chloro-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(4-chloro-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylpropanoic acid
PubChem CID163048309
Molecular FormulaC11H14ClNO4S
Molecular Weight291.76 g/mol
Exact Mass291.03
IUPAC Name2-acetamido-3-(4-chloro-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylpropanoic acid
SMILESCC(=O)NC(CSC1C=CC(Cl)=CC1O)C(=O)O
InChIInChI=1S/C11H14ClNO4S/c1-6(14)13-8(11(16)17)5-18-10-3-2-7(12)4-9(10)15/h2-4,8-10,15H,5H2,1H3,(H,13,14)(H,16,17)
InChIKeyYDSIUSSIDCJEJW-UHFFFAOYSA-N
XLogP0.73
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.76
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(4-chloro-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylpropanoic acid?
The IUPAC name of 2-acetamido-3-(4-chloro-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylpropanoic acid (CID 163048309) is 2-acetamido-3-(4-chloro-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylpropanoic acid.
What is the SMILES notation for 2-acetamido-3-(4-chloro-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylpropanoic acid?
The canonical SMILES for 2-acetamido-3-(4-chloro-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylpropanoic acid is CC(=O)NC(CSC1C=CC(Cl)=CC1O)C(=O)O.
What is the InChIKey of 2-acetamido-3-(4-chloro-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylpropanoic acid?
The InChIKey is YDSIUSSIDCJEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO4S/c1-6(14)13-8(11(16)17)5-18-10-3-2-7(12)4-9(10)15/h2-4,8-10,15H,5H2,1H3,(H,13,14)(H,16,17).
What are the key properties of 2-acetamido-3-(4-chloro-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylpropanoic acid?
2-acetamido-3-(4-chloro-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylpropanoic acid has a molecular weight of 291.76 g/mol, XLogP of 0.73, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(4-chloro-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanylpropanoic acid is sourced from PubChem (CID 163048309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).