2-(5-chloro-2-methyl-4-thiocyanatophenoxy)acetic acid

C10H8ClNO3S — CID 22280060

IUPAC2-(5-chloro-2-methyl-4-thiocyanatophenoxy)acetic acid
SMILESCc1cc(SC#N)c(Cl)cc1OCC(=O)O
InChIInChI=1S/C10H8ClNO3S/c1-6-2-9(16-5-12)7(11)3-8(6)15-4-10(13)14/h2-3H,4H2,1H3,(H,13,14)
InChIKeyVKMCNGFWVTTXGO-UHFFFAOYSA-N
MW257.70 g/mol
LogP2.68
Rot. Bonds4

About 2-(5-chloro-2-methyl-4-thiocyanatophenoxy)acetic acid

2-(5-chloro-2-methyl-4-thiocyanatophenoxy)acetic acid (PubChem CID 22280060) has the molecular formula C10H8ClNO3S and a molecular weight of 257.70 g/mol. Its IUPAC name is 2-(5-chloro-2-methyl-4-thiocyanatophenoxy)acetic acid.

Molecular Properties

Compound Name2-(5-chloro-2-methyl-4-thiocyanatophenoxy)acetic acid
PubChem CID22280060
Molecular FormulaC10H8ClNO3S
Molecular Weight257.70 g/mol
Exact Mass256.99
IUPAC Name2-(5-chloro-2-methyl-4-thiocyanatophenoxy)acetic acid
SMILESCc1cc(SC#N)c(Cl)cc1OCC(=O)O
InChIInChI=1S/C10H8ClNO3S/c1-6-2-9(16-5-12)7(11)3-8(6)15-4-10(13)14/h2-3H,4H2,1H3,(H,13,14)
InChIKeyVKMCNGFWVTTXGO-UHFFFAOYSA-N
XLogP2.68
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.70
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methyl-4-thiocyanatophenoxy)acetic acid?
The IUPAC name of 2-(5-chloro-2-methyl-4-thiocyanatophenoxy)acetic acid (CID 22280060) is 2-(5-chloro-2-methyl-4-thiocyanatophenoxy)acetic acid.
What is the SMILES notation for 2-(5-chloro-2-methyl-4-thiocyanatophenoxy)acetic acid?
The canonical SMILES for 2-(5-chloro-2-methyl-4-thiocyanatophenoxy)acetic acid is Cc1cc(SC#N)c(Cl)cc1OCC(=O)O.
What is the InChIKey of 2-(5-chloro-2-methyl-4-thiocyanatophenoxy)acetic acid?
The InChIKey is VKMCNGFWVTTXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO3S/c1-6-2-9(16-5-12)7(11)3-8(6)15-4-10(13)14/h2-3H,4H2,1H3,(H,13,14).
What are the key properties of 2-(5-chloro-2-methyl-4-thiocyanatophenoxy)acetic acid?
2-(5-chloro-2-methyl-4-thiocyanatophenoxy)acetic acid has a molecular weight of 257.70 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methyl-4-thiocyanatophenoxy)acetic acid is sourced from PubChem (CID 22280060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).