methyl 4-hydroxy-2-phenyl-3,4-dihydro-2H-thiochromene-3-carboxylate

C17H16O3S — CID 135030633

IUPACmethyl 4-hydroxy-2-phenyl-3,4-dihydro-2H-thiochromene-3-carboxylate
SMILESCOC(=O)C1C(O)c2ccccc2SC1c1ccccc1
InChIInChI=1S/C17H16O3S/c1-20-17(19)14-15(18)12-9-5-6-10-13(12)21-16(14)11-7-3-2-4-8-11/h2-10,14-16,18H,1H3
InChIKeyYRBMRRWQPNYVPO-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.36
Rot. Bonds2

About methyl 4-hydroxy-2-phenyl-3,4-dihydro-2H-thiochromene-3-carboxylate

methyl 4-hydroxy-2-phenyl-3,4-dihydro-2H-thiochromene-3-carboxylate (PubChem CID 135030633) has the molecular formula C17H16O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is methyl 4-hydroxy-2-phenyl-3,4-dihydro-2H-thiochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-2-phenyl-3,4-dihydro-2H-thiochromene-3-carboxylate
PubChem CID135030633
Molecular FormulaC17H16O3S
Molecular Weight300.38 g/mol
Exact Mass300.08
IUPAC Namemethyl 4-hydroxy-2-phenyl-3,4-dihydro-2H-thiochromene-3-carboxylate
SMILESCOC(=O)C1C(O)c2ccccc2SC1c1ccccc1
InChIInChI=1S/C17H16O3S/c1-20-17(19)14-15(18)12-9-5-6-10-13(12)21-16(14)11-7-3-2-4-8-11/h2-10,14-16,18H,1H3
InChIKeyYRBMRRWQPNYVPO-UHFFFAOYSA-N
XLogP3.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-2-phenyl-3,4-dihydro-2H-thiochromene-3-carboxylate?
The IUPAC name of methyl 4-hydroxy-2-phenyl-3,4-dihydro-2H-thiochromene-3-carboxylate (CID 135030633) is methyl 4-hydroxy-2-phenyl-3,4-dihydro-2H-thiochromene-3-carboxylate.
What is the SMILES notation for methyl 4-hydroxy-2-phenyl-3,4-dihydro-2H-thiochromene-3-carboxylate?
The canonical SMILES for methyl 4-hydroxy-2-phenyl-3,4-dihydro-2H-thiochromene-3-carboxylate is COC(=O)C1C(O)c2ccccc2SC1c1ccccc1.
What is the InChIKey of methyl 4-hydroxy-2-phenyl-3,4-dihydro-2H-thiochromene-3-carboxylate?
The InChIKey is YRBMRRWQPNYVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3S/c1-20-17(19)14-15(18)12-9-5-6-10-13(12)21-16(14)11-7-3-2-4-8-11/h2-10,14-16,18H,1H3.
What are the key properties of methyl 4-hydroxy-2-phenyl-3,4-dihydro-2H-thiochromene-3-carboxylate?
methyl 4-hydroxy-2-phenyl-3,4-dihydro-2H-thiochromene-3-carboxylate has a molecular weight of 300.38 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-2-phenyl-3,4-dihydro-2H-thiochromene-3-carboxylate is sourced from PubChem (CID 135030633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).