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

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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).