2-(2-chloro-6-isothiocyanato-3,4-dimethoxyphenyl)acetic acid

C11H10ClNO4S — CID 19770776

IUPAC2-(2-chloro-6-isothiocyanato-3,4-dimethoxyphenyl)acetic acid
SMILESCOc1cc(N=C=S)c(CC(=O)O)c(Cl)c1OC
InChIInChI=1S/C11H10ClNO4S/c1-16-8-4-7(13-5-18)6(3-9(14)15)10(12)11(8)17-2/h4H,3H2,1-2H3,(H,14,15)
InChIKeyHZZONYJKQSQXQX-UHFFFAOYSA-N
MW287.72 g/mol
LogP2.72
Rot. Bonds5

About 2-(2-chloro-6-isothiocyanato-3,4-dimethoxyphenyl)acetic acid

2-(2-chloro-6-isothiocyanato-3,4-dimethoxyphenyl)acetic acid (PubChem CID 19770776) has the molecular formula C11H10ClNO4S and a molecular weight of 287.72 g/mol. Its IUPAC name is 2-(2-chloro-6-isothiocyanato-3,4-dimethoxyphenyl)acetic acid.

Molecular Properties

Compound Name2-(2-chloro-6-isothiocyanato-3,4-dimethoxyphenyl)acetic acid
PubChem CID19770776
Molecular FormulaC11H10ClNO4S
Molecular Weight287.72 g/mol
Exact Mass287.00
IUPAC Name2-(2-chloro-6-isothiocyanato-3,4-dimethoxyphenyl)acetic acid
SMILESCOc1cc(N=C=S)c(CC(=O)O)c(Cl)c1OC
InChIInChI=1S/C11H10ClNO4S/c1-16-8-4-7(13-5-18)6(3-9(14)15)10(12)11(8)17-2/h4H,3H2,1-2H3,(H,14,15)
InChIKeyHZZONYJKQSQXQX-UHFFFAOYSA-N
XLogP2.72
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-(2-chloro-6-isothiocyanato-3,4-dimethoxyphenyl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-chloro-2,4,5-trimethoxyphenyl)acetic acid
CID 117406003
4-(2-chloro-3,4-dimethoxy-6-methylphenyl)butanoic acid
CID 117434529
2-(3-chloro-2-methoxy-4,6-dimethylphenyl)acetic acid
CID 84692181
2-(2,3-difluoro-5,6-dimethoxyphenyl)acetic acid
CID 117335777
2-[6-bromo-2-(chloromethyl)-3,4-dimethoxyphenyl]acetic acid
CID 154229520
2-(2-fluoro-3-hydroxy-5,6-dimethoxyphenyl)acetic acid
CID 117331962
2-(2,5-dichloro-3-methoxyphenyl)acetic acid
CID 54236856
2-(2-chloro-3,4,6-trimethoxyphenyl)-N-methylethanamine
CID 117403574
1-ethyl-2-isothiocyanato-3,4-dimethoxybenzene
CID 142641031
2-(2,4-dimethoxy-3,6-dimethylphenyl)acetic acid
CID 84689068
3-(2-chloro-3-hydroxy-5,6-dimethoxyphenyl)propanoic acid
CID 117406006
(3-chloro-2-ethyl-4,5-dimethoxyphenyl)methanesulfonyl chloride
CID 117498210

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-isothiocyanato-3,4-dimethoxyphenyl)acetic acid?
The IUPAC name of 2-(2-chloro-6-isothiocyanato-3,4-dimethoxyphenyl)acetic acid (CID 19770776) is 2-(2-chloro-6-isothiocyanato-3,4-dimethoxyphenyl)acetic acid.
What is the SMILES notation for 2-(2-chloro-6-isothiocyanato-3,4-dimethoxyphenyl)acetic acid?
The canonical SMILES for 2-(2-chloro-6-isothiocyanato-3,4-dimethoxyphenyl)acetic acid is COc1cc(N=C=S)c(CC(=O)O)c(Cl)c1OC.
What is the InChIKey of 2-(2-chloro-6-isothiocyanato-3,4-dimethoxyphenyl)acetic acid?
The InChIKey is HZZONYJKQSQXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO4S/c1-16-8-4-7(13-5-18)6(3-9(14)15)10(12)11(8)17-2/h4H,3H2,1-2H3,(H,14,15).
What are the key properties of 2-(2-chloro-6-isothiocyanato-3,4-dimethoxyphenyl)acetic acid?
2-(2-chloro-6-isothiocyanato-3,4-dimethoxyphenyl)acetic acid has a molecular weight of 287.72 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-isothiocyanato-3,4-dimethoxyphenyl)acetic acid is sourced from PubChem (CID 19770776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).