2-chloro-4-(methanethioylamino)benzoic acid

C8H6ClNO2S — CID 177332545

IUPAC2-chloro-4-(methanethioylamino)benzoic acid
SMILESO=C(O)c1ccc(NC=S)cc1Cl
InChIInChI=1S/C8H6ClNO2S/c9-7-3-5(10-4-13)1-2-6(7)8(11)12/h1-4H,(H,10,13)(H,11,12)
InChIKeyXEACXCOVRFPTLP-UHFFFAOYSA-N
MW215.66 g/mol
LogP2.41
Rot. Bonds3

About 2-chloro-4-(methanethioylamino)benzoic acid

2-chloro-4-(methanethioylamino)benzoic acid (PubChem CID 177332545) has the molecular formula C8H6ClNO2S and a molecular weight of 215.66 g/mol. Its IUPAC name is 2-chloro-4-(methanethioylamino)benzoic acid.

Molecular Properties

Compound Name2-chloro-4-(methanethioylamino)benzoic acid
PubChem CID177332545
Molecular FormulaC8H6ClNO2S
Molecular Weight215.66 g/mol
Exact Mass214.98
IUPAC Name2-chloro-4-(methanethioylamino)benzoic acid
SMILESO=C(O)c1ccc(NC=S)cc1Cl
InChIInChI=1S/C8H6ClNO2S/c9-7-3-5(10-4-13)1-2-6(7)8(11)12/h1-4H,(H,10,13)(H,11,12)
InChIKeyXEACXCOVRFPTLP-UHFFFAOYSA-N
XLogP2.41
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.66
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-chloro-4-(methanethioylamino)benzoic acid?
The IUPAC name of 2-chloro-4-(methanethioylamino)benzoic acid (CID 177332545) is 2-chloro-4-(methanethioylamino)benzoic acid.
What is the SMILES notation for 2-chloro-4-(methanethioylamino)benzoic acid?
The canonical SMILES for 2-chloro-4-(methanethioylamino)benzoic acid is O=C(O)c1ccc(NC=S)cc1Cl.
What is the InChIKey of 2-chloro-4-(methanethioylamino)benzoic acid?
The InChIKey is XEACXCOVRFPTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO2S/c9-7-3-5(10-4-13)1-2-6(7)8(11)12/h1-4H,(H,10,13)(H,11,12).
What are the key properties of 2-chloro-4-(methanethioylamino)benzoic acid?
2-chloro-4-(methanethioylamino)benzoic acid has a molecular weight of 215.66 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(methanethioylamino)benzoic acid is sourced from PubChem (CID 177332545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).