(4S)-2-(1-benzothiophen-3-yl)-6-methyl-3,4-dihydro-2H-chromen-4-ol

C18H16O2S — CID 104950495

IUPAC(4S)-2-(1-benzothiophen-3-yl)-6-methyl-3,4-dihydro-2H-chromen-4-ol
SMILESCc1ccc2c(c1)[C@@H](O)CC(c1csc3ccccc13)O2
InChIInChI=1S/C18H16O2S/c1-11-6-7-16-13(8-11)15(19)9-17(20-16)14-10-21-18-5-3-2-4-12(14)18/h2-8,10,15,17,19H,9H2,1H3/t15-,17?/m0/s1
InChIKeyYRDRMOCQZADHLX-MYJWUSKBSA-N
MW296.39 g/mol
LogP4.77
Rot. Bonds1

About (4S)-2-(1-benzothiophen-3-yl)-6-methyl-3,4-dihydro-2H-chromen-4-ol

(4S)-2-(1-benzothiophen-3-yl)-6-methyl-3,4-dihydro-2H-chromen-4-ol (PubChem CID 104950495) has the molecular formula C18H16O2S and a molecular weight of 296.39 g/mol. Its IUPAC name is (4S)-2-(1-benzothiophen-3-yl)-6-methyl-3,4-dihydro-2H-chromen-4-ol.

Molecular Properties

Compound Name(4S)-2-(1-benzothiophen-3-yl)-6-methyl-3,4-dihydro-2H-chromen-4-ol
PubChem CID104950495
Molecular FormulaC18H16O2S
Molecular Weight296.39 g/mol
Exact Mass296.09
IUPAC Name(4S)-2-(1-benzothiophen-3-yl)-6-methyl-3,4-dihydro-2H-chromen-4-ol
SMILESCc1ccc2c(c1)[C@@H](O)CC(c1csc3ccccc13)O2
InChIInChI=1S/C18H16O2S/c1-11-6-7-16-13(8-11)15(19)9-17(20-16)14-10-21-18-5-3-2-4-12(14)18/h2-8,10,15,17,19H,9H2,1H3/t15-,17?/m0/s1
InChIKeyYRDRMOCQZADHLX-MYJWUSKBSA-N
XLogP4.77
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-benzothiophen-3-yl)-7-bromo-3,4-dihydro-2H-chromen-4-ol
CID 114714624
(4R)-6-methyl-2-(1,3-thiazol-5-yl)-3,4-dihydro-2H-chromen-4-ol
CID 104950265
2-(2,3-dichlorophenyl)-6-methyl-3,4-dihydro-2H-chromen-4-ol
CID 114715161
(4R)-2-(2,3-dichlorophenyl)-6-methyl-3,4-dihydro-2H-chromen-4-ol
CID 104950366
(4R)-2-(2,3-difluorophenyl)-6-methyl-3,4-dihydro-2H-chromen-4-ol
CID 104950320
(4R)-2-(2-bromo-4-chlorophenyl)-6-methyl-3,4-dihydro-2H-chromen-4-ol
CID 104950362
(2R,4R)-2,6-dimethyl-3,4-dihydro-2H-chromen-4-ol
CID 124573509
2-(4-hydroxyphenyl)-6-methyl-3,4-dihydro-2H-chromen-4-ol
CID 114715244
(4S)-2-(2,5-difluorophenyl)-6-methyl-3,4-dihydro-2H-chromen-4-ol
CID 104950561
2-(3-hydroxyphenyl)-6-methyl-3,4-dihydro-2H-chromen-4-ol
CID 114715253
2-(4-chlorophenyl)-6-methyl-3,4-dihydro-2H-chromen-4-ol
CID 114715194
(4S)-2-(4-ethylphenyl)-6-methyl-3,4-dihydro-2H-chromen-4-ol
CID 104950688

Frequently Asked Questions

What is the IUPAC name of (4S)-2-(1-benzothiophen-3-yl)-6-methyl-3,4-dihydro-2H-chromen-4-ol?
The IUPAC name of (4S)-2-(1-benzothiophen-3-yl)-6-methyl-3,4-dihydro-2H-chromen-4-ol (CID 104950495) is (4S)-2-(1-benzothiophen-3-yl)-6-methyl-3,4-dihydro-2H-chromen-4-ol.
What is the SMILES notation for (4S)-2-(1-benzothiophen-3-yl)-6-methyl-3,4-dihydro-2H-chromen-4-ol?
The canonical SMILES for (4S)-2-(1-benzothiophen-3-yl)-6-methyl-3,4-dihydro-2H-chromen-4-ol is Cc1ccc2c(c1)[C@@H](O)CC(c1csc3ccccc13)O2.
What is the InChIKey of (4S)-2-(1-benzothiophen-3-yl)-6-methyl-3,4-dihydro-2H-chromen-4-ol?
The InChIKey is YRDRMOCQZADHLX-MYJWUSKBSA-N. The full InChI is InChI=1S/C18H16O2S/c1-11-6-7-16-13(8-11)15(19)9-17(20-16)14-10-21-18-5-3-2-4-12(14)18/h2-8,10,15,17,19H,9H2,1H3/t15-,17?/m0/s1.
What are the key properties of (4S)-2-(1-benzothiophen-3-yl)-6-methyl-3,4-dihydro-2H-chromen-4-ol?
(4S)-2-(1-benzothiophen-3-yl)-6-methyl-3,4-dihydro-2H-chromen-4-ol has a molecular weight of 296.39 g/mol, XLogP of 4.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(1-benzothiophen-3-yl)-6-methyl-3,4-dihydro-2H-chromen-4-ol is sourced from PubChem (CID 104950495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).