2-[3-chloro-5-(dimethylcarbamothioyloxy)phenyl]acetic acid

C11H12ClNO3S — CID 87725007

IUPAC2-[3-chloro-5-(dimethylcarbamothioyloxy)phenyl]acetic acid
SMILESCN(C)C(=S)Oc1cc(Cl)cc(CC(=O)O)c1
InChIInChI=1S/C11H12ClNO3S/c1-13(2)11(17)16-9-4-7(5-10(14)15)3-8(12)6-9/h3-4,6H,5H2,1-2H3,(H,14,15)
InChIKeyKNZGBVSIFZSPNT-UHFFFAOYSA-N
MW273.74 g/mol
LogP2.19
Rot. Bonds3

About 2-[3-chloro-5-(dimethylcarbamothioyloxy)phenyl]acetic acid

2-[3-chloro-5-(dimethylcarbamothioyloxy)phenyl]acetic acid (PubChem CID 87725007) has the molecular formula C11H12ClNO3S and a molecular weight of 273.74 g/mol. Its IUPAC name is 2-[3-chloro-5-(dimethylcarbamothioyloxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-5-(dimethylcarbamothioyloxy)phenyl]acetic acid
PubChem CID87725007
Molecular FormulaC11H12ClNO3S
Molecular Weight273.74 g/mol
Exact Mass273.02
IUPAC Name2-[3-chloro-5-(dimethylcarbamothioyloxy)phenyl]acetic acid
SMILESCN(C)C(=S)Oc1cc(Cl)cc(CC(=O)O)c1
InChIInChI=1S/C11H12ClNO3S/c1-13(2)11(17)16-9-4-7(5-10(14)15)3-8(12)6-9/h3-4,6H,5H2,1-2H3,(H,14,15)
InChIKeyKNZGBVSIFZSPNT-UHFFFAOYSA-N
XLogP2.19
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.74
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-(dimethylcarbamothioyloxy)phenyl]acetic acid?
The IUPAC name of 2-[3-chloro-5-(dimethylcarbamothioyloxy)phenyl]acetic acid (CID 87725007) is 2-[3-chloro-5-(dimethylcarbamothioyloxy)phenyl]acetic acid.
What is the SMILES notation for 2-[3-chloro-5-(dimethylcarbamothioyloxy)phenyl]acetic acid?
The canonical SMILES for 2-[3-chloro-5-(dimethylcarbamothioyloxy)phenyl]acetic acid is CN(C)C(=S)Oc1cc(Cl)cc(CC(=O)O)c1.
What is the InChIKey of 2-[3-chloro-5-(dimethylcarbamothioyloxy)phenyl]acetic acid?
The InChIKey is KNZGBVSIFZSPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3S/c1-13(2)11(17)16-9-4-7(5-10(14)15)3-8(12)6-9/h3-4,6H,5H2,1-2H3,(H,14,15).
What are the key properties of 2-[3-chloro-5-(dimethylcarbamothioyloxy)phenyl]acetic acid?
2-[3-chloro-5-(dimethylcarbamothioyloxy)phenyl]acetic acid has a molecular weight of 273.74 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-(dimethylcarbamothioyloxy)phenyl]acetic acid is sourced from PubChem (CID 87725007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).