methyl 2-phenyl-2H-thiochromene-3-carboxylate

C17H14O2S — CID 135030445

IUPACmethyl 2-phenyl-2H-thiochromene-3-carboxylate
SMILESCOC(=O)C1=Cc2ccccc2SC1c1ccccc1
InChIInChI=1S/C17H14O2S/c1-19-17(18)14-11-13-9-5-6-10-15(13)20-16(14)12-7-3-2-4-8-12/h2-11,16H,1H3
InChIKeyBSHDCDNNNKQTTN-UHFFFAOYSA-N
MW282.36 g/mol
LogP4.09
Rot. Bonds2

About methyl 2-phenyl-2H-thiochromene-3-carboxylate

methyl 2-phenyl-2H-thiochromene-3-carboxylate (PubChem CID 135030445) has the molecular formula C17H14O2S and a molecular weight of 282.36 g/mol. Its IUPAC name is methyl 2-phenyl-2H-thiochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-phenyl-2H-thiochromene-3-carboxylate
PubChem CID135030445
Molecular FormulaC17H14O2S
Molecular Weight282.36 g/mol
Exact Mass282.07
IUPAC Namemethyl 2-phenyl-2H-thiochromene-3-carboxylate
SMILESCOC(=O)C1=Cc2ccccc2SC1c1ccccc1
InChIInChI=1S/C17H14O2S/c1-19-17(18)14-11-13-9-5-6-10-15(13)20-16(14)12-7-3-2-4-8-12/h2-11,16H,1H3
InChIKeyBSHDCDNNNKQTTN-UHFFFAOYSA-N
XLogP4.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Mls002667962
CID 245826
Methyl 2-[(2-methoxy-2-oxoethyl)thio]benzoate
CID 223910
methyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate
CID 9799643
2(5H)-Furanone, 4-[4-(methylthio)phenyl]-3-phenyl-
CID 11044235
(2-Ethoxycarbonylphenyl)-octadecyl-propylsulfanium
CID 4581100
2-Pentadeca-1,3,6-trienylsulfanyl-benzoic acid methyl ester
CID 14632685
3-(4-(Methylthio)phenyl)-4-phenylfuran-2,5-dione
CID 16036828
4H-3,1-Benzoxathiin-4-one, 2-methyl-
CID 245822
Methyl 2-(ethylthio)benzoate
CID 10774274
benzyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate
CID 25188229
Ralfuranone D
CID 139588275
Benzoic acid, 2-[(phenylmethyl)thio]-, methyl ester
CID 775668

Frequently Asked Questions

What is the IUPAC name of methyl 2-phenyl-2H-thiochromene-3-carboxylate?
The IUPAC name of methyl 2-phenyl-2H-thiochromene-3-carboxylate (CID 135030445) is methyl 2-phenyl-2H-thiochromene-3-carboxylate.
What is the SMILES notation for methyl 2-phenyl-2H-thiochromene-3-carboxylate?
The canonical SMILES for methyl 2-phenyl-2H-thiochromene-3-carboxylate is COC(=O)C1=Cc2ccccc2SC1c1ccccc1.
What is the InChIKey of methyl 2-phenyl-2H-thiochromene-3-carboxylate?
The InChIKey is BSHDCDNNNKQTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O2S/c1-19-17(18)14-11-13-9-5-6-10-15(13)20-16(14)12-7-3-2-4-8-12/h2-11,16H,1H3.
What are the key properties of methyl 2-phenyl-2H-thiochromene-3-carboxylate?
methyl 2-phenyl-2H-thiochromene-3-carboxylate has a molecular weight of 282.36 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-phenyl-2H-thiochromene-3-carboxylate is sourced from PubChem (CID 135030445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).