[(2-methyl-1,3-dithian-5-ylidene)amino] 2-chlorobenzoate

C12H12ClNO2S2 — CID 2805541

IUPAC[(2-methyl-1,3-dithian-5-ylidene)amino] 2-chlorobenzoate
SMILESCC1SCC(=NOC(=O)c2ccccc2Cl)CS1
InChIInChI=1S/C12H12ClNO2S2/c1-8-17-6-9(7-18-8)14-16-12(15)10-4-2-3-5-11(10)13/h2-5,8H,6-7H2,1H3/b14-9-
InChIKeyQFBXDTRJUKATEZ-ZROIWOOFSA-N
MW301.82 g/mol
LogP3.68
Rot. Bonds2

About [(2-methyl-1,3-dithian-5-ylidene)amino] 2-chlorobenzoate

[(2-methyl-1,3-dithian-5-ylidene)amino] 2-chlorobenzoate (PubChem CID 2805541) has the molecular formula C12H12ClNO2S2 and a molecular weight of 301.82 g/mol. Its IUPAC name is [(2-methyl-1,3-dithian-5-ylidene)amino] 2-chlorobenzoate.

Molecular Properties

Compound Name[(2-methyl-1,3-dithian-5-ylidene)amino] 2-chlorobenzoate
PubChem CID2805541
Molecular FormulaC12H12ClNO2S2
Molecular Weight301.82 g/mol
Exact Mass301.00
IUPAC Name[(2-methyl-1,3-dithian-5-ylidene)amino] 2-chlorobenzoate
SMILESCC1SCC(=NOC(=O)c2ccccc2Cl)CS1
InChIInChI=1S/C12H12ClNO2S2/c1-8-17-6-9(7-18-8)14-16-12(15)10-4-2-3-5-11(10)13/h2-5,8H,6-7H2,1H3/b14-9-
InChIKeyQFBXDTRJUKATEZ-ZROIWOOFSA-N
XLogP3.68
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.82
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2-methyl-1,3-dithian-5-ylidene)amino] 2-chlorobenzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2-methyl-1,3-dithian-5-ylidene)amino] 2-chlorobenzoate?
The IUPAC name of [(2-methyl-1,3-dithian-5-ylidene)amino] 2-chlorobenzoate (CID 2805541) is [(2-methyl-1,3-dithian-5-ylidene)amino] 2-chlorobenzoate.
What is the SMILES notation for [(2-methyl-1,3-dithian-5-ylidene)amino] 2-chlorobenzoate?
The canonical SMILES for [(2-methyl-1,3-dithian-5-ylidene)amino] 2-chlorobenzoate is CC1SCC(=NOC(=O)c2ccccc2Cl)CS1.
What is the InChIKey of [(2-methyl-1,3-dithian-5-ylidene)amino] 2-chlorobenzoate?
The InChIKey is QFBXDTRJUKATEZ-ZROIWOOFSA-N. The full InChI is InChI=1S/C12H12ClNO2S2/c1-8-17-6-9(7-18-8)14-16-12(15)10-4-2-3-5-11(10)13/h2-5,8H,6-7H2,1H3/b14-9-.
What are the key properties of [(2-methyl-1,3-dithian-5-ylidene)amino] 2-chlorobenzoate?
[(2-methyl-1,3-dithian-5-ylidene)amino] 2-chlorobenzoate has a molecular weight of 301.82 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-methyl-1,3-dithian-5-ylidene)amino] 2-chlorobenzoate is sourced from PubChem (CID 2805541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).