methyl 6-chloro-4-hydroxy-2,3-dihydrothiochromene-4-carboxylate

C11H11ClO3S — CID 131526407

IUPACmethyl 6-chloro-4-hydroxy-2,3-dihydrothiochromene-4-carboxylate
SMILESCOC(=O)C1(O)CCSc2ccc(Cl)cc21
InChIInChI=1S/C11H11ClO3S/c1-15-10(13)11(14)4-5-16-9-3-2-7(12)6-8(9)11/h2-3,6,14H,4-5H2,1H3
InChIKeyCRZULLRKSJLBBH-UHFFFAOYSA-N
MW258.73 g/mol
LogP2.20
Rot. Bonds1

About methyl 6-chloro-4-hydroxy-2,3-dihydrothiochromene-4-carboxylate

methyl 6-chloro-4-hydroxy-2,3-dihydrothiochromene-4-carboxylate (PubChem CID 131526407) has the molecular formula C11H11ClO3S and a molecular weight of 258.73 g/mol. Its IUPAC name is methyl 6-chloro-4-hydroxy-2,3-dihydrothiochromene-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-4-hydroxy-2,3-dihydrothiochromene-4-carboxylate
PubChem CID131526407
Molecular FormulaC11H11ClO3S
Molecular Weight258.73 g/mol
Exact Mass258.01
IUPAC Namemethyl 6-chloro-4-hydroxy-2,3-dihydrothiochromene-4-carboxylate
SMILESCOC(=O)C1(O)CCSc2ccc(Cl)cc21
InChIInChI=1S/C11H11ClO3S/c1-15-10(13)11(14)4-5-16-9-3-2-7(12)6-8(9)11/h2-3,6,14H,4-5H2,1H3
InChIKeyCRZULLRKSJLBBH-UHFFFAOYSA-N
XLogP2.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.73
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 6-chloro-4-hydroxy-2,3-dihydrothiochromene-4-carboxylate 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

methyl 1-(5-chloro-2-fluorophenyl)cyclopropane-1-carboxylate
CID 116964008
butane;2-(4-carboxy-6-chloro-2,3-dihydrothiochromen-4-yl)acetate
CID 21466968
methyl 1-(2,4-dichlorophenyl)cyclopentane-1-carboxylate
CID 3454678
methyl 6-chloro-1-cyano-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 139467780
methyl 4-anilino-2,3-dihydrothiochromene-4-carboxylate
CID 60991788
methyl 1-hydroxy-2,3-dihydroindene-1-carboxylate
CID 62213056
methyl 7-chloro-2-methyl-3,4-dihydro-1H-quinoline-2-carboxylate
CID 117193461
dimethyl 6-chloro-3-oxo-2H-isoindole-1,1-dicarboxylate
CID 125471489
2-chloro-9-hydroxyfluorene-9-carboxylic acid;methyl 2-chloro-9-hydroxyfluorene-9-carboxylate
CID 23205823
methyl 5-chloro-2-methyl-1,3-dihydroindole-2-carboxylate
CID 117193319
methyl 2-chloro-6,7,8,9-tetrahydro-5aH-dibenzofuran-9a-carboxylate
CID 67904089
methyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-2-carboxylate
CID 130417701

Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-4-hydroxy-2,3-dihydrothiochromene-4-carboxylate?
The IUPAC name of methyl 6-chloro-4-hydroxy-2,3-dihydrothiochromene-4-carboxylate (CID 131526407) is methyl 6-chloro-4-hydroxy-2,3-dihydrothiochromene-4-carboxylate.
What is the SMILES notation for methyl 6-chloro-4-hydroxy-2,3-dihydrothiochromene-4-carboxylate?
The canonical SMILES for methyl 6-chloro-4-hydroxy-2,3-dihydrothiochromene-4-carboxylate is COC(=O)C1(O)CCSc2ccc(Cl)cc21.
What is the InChIKey of methyl 6-chloro-4-hydroxy-2,3-dihydrothiochromene-4-carboxylate?
The InChIKey is CRZULLRKSJLBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO3S/c1-15-10(13)11(14)4-5-16-9-3-2-7(12)6-8(9)11/h2-3,6,14H,4-5H2,1H3.
What are the key properties of methyl 6-chloro-4-hydroxy-2,3-dihydrothiochromene-4-carboxylate?
methyl 6-chloro-4-hydroxy-2,3-dihydrothiochromene-4-carboxylate has a molecular weight of 258.73 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-4-hydroxy-2,3-dihydrothiochromene-4-carboxylate is sourced from PubChem (CID 131526407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).