(2R,4R)-2-(4-hydroxyphenyl)-4-(sulfanylmethyl)-3,4-dihydro-2H-chromen-6-ol

C16H16O3S — CID 147786035

IUPAC(2R,4R)-2-(4-hydroxyphenyl)-4-(sulfanylmethyl)-3,4-dihydro-2H-chromen-6-ol
SMILESOc1ccc([C@H]2C[C@@H](CS)c3cc(O)ccc3O2)cc1
InChIInChI=1S/C16H16O3S/c17-12-3-1-10(2-4-12)16-7-11(9-20)14-8-13(18)5-6-15(14)19-16/h1-6,8,11,16-18,20H,7,9H2/t11-,16+/m0/s1
InChIKeyHIRZIBMBBCBEPW-MEDUHNTESA-N
MW288.37 g/mol
LogP3.63
Rot. Bonds2

About (2R,4R)-2-(4-hydroxyphenyl)-4-(sulfanylmethyl)-3,4-dihydro-2H-chromen-6-ol

(2R,4R)-2-(4-hydroxyphenyl)-4-(sulfanylmethyl)-3,4-dihydro-2H-chromen-6-ol (PubChem CID 147786035) has the molecular formula C16H16O3S and a molecular weight of 288.37 g/mol. Its IUPAC name is (2R,4R)-2-(4-hydroxyphenyl)-4-(sulfanylmethyl)-3,4-dihydro-2H-chromen-6-ol.

Molecular Properties

Compound Name(2R,4R)-2-(4-hydroxyphenyl)-4-(sulfanylmethyl)-3,4-dihydro-2H-chromen-6-ol
PubChem CID147786035
Molecular FormulaC16H16O3S
Molecular Weight288.37 g/mol
Exact Mass288.08
IUPAC Name(2R,4R)-2-(4-hydroxyphenyl)-4-(sulfanylmethyl)-3,4-dihydro-2H-chromen-6-ol
SMILESOc1ccc([C@H]2C[C@@H](CS)c3cc(O)ccc3O2)cc1
InChIInChI=1S/C16H16O3S/c17-12-3-1-10(2-4-12)16-7-11(9-20)14-8-13(18)5-6-15(14)19-16/h1-6,8,11,16-18,20H,7,9H2/t11-,16+/m0/s1
InChIKeyHIRZIBMBBCBEPW-MEDUHNTESA-N
XLogP3.63
TPSA49.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[(4S)-4-amino-6-fluoro-3,4-dihydro-2H-chromen-2-yl]phenol
CID 104944205
4-(4-butyl-6-hydroxy-3,4-dihydro-2H-chromen-2-yl)benzamide;prop-1-en-2-amine
CID 142244963
2-(4-hydroxyphenyl)-6-methyl-3,4-dihydro-2H-chromen-4-ol
CID 114715244
(4S)-6-bromo-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 104951295
6-hydroxy-2-phenyl-3,4-dihydro-2H-chromene-4-carbaldehyde
CID 174481286
ethane;(2R)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-6-ol;2-methylpropane
CID 142956929
2-(3-fluorophenyl)-3,4-dihydro-2H-chromene-4,6-diol
CID 157484623
(2S)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 77105169
4-(4-amino-7-methoxy-3,4-dihydro-2H-chromen-2-yl)phenol
CID 114708803
(2R,4S)-2-[4-[(2R)-1-[(3R,4S)-3,4-dimethylpyrrolidin-1-yl]propan-2-yl]oxyphenyl]-4-methyl-3,4-dihydro-2H-chromen-6-ol
CID 142952844
(2S,3aS,4R,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromene-2,8-diol
CID 11185602
2-phenyl-3,4-dihydro-2H-chromen-6-ol;zinc
CID 160688399

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-(4-hydroxyphenyl)-4-(sulfanylmethyl)-3,4-dihydro-2H-chromen-6-ol?
The IUPAC name of (2R,4R)-2-(4-hydroxyphenyl)-4-(sulfanylmethyl)-3,4-dihydro-2H-chromen-6-ol (CID 147786035) is (2R,4R)-2-(4-hydroxyphenyl)-4-(sulfanylmethyl)-3,4-dihydro-2H-chromen-6-ol.
What is the SMILES notation for (2R,4R)-2-(4-hydroxyphenyl)-4-(sulfanylmethyl)-3,4-dihydro-2H-chromen-6-ol?
The canonical SMILES for (2R,4R)-2-(4-hydroxyphenyl)-4-(sulfanylmethyl)-3,4-dihydro-2H-chromen-6-ol is Oc1ccc([C@H]2C[C@@H](CS)c3cc(O)ccc3O2)cc1.
What is the InChIKey of (2R,4R)-2-(4-hydroxyphenyl)-4-(sulfanylmethyl)-3,4-dihydro-2H-chromen-6-ol?
The InChIKey is HIRZIBMBBCBEPW-MEDUHNTESA-N. The full InChI is InChI=1S/C16H16O3S/c17-12-3-1-10(2-4-12)16-7-11(9-20)14-8-13(18)5-6-15(14)19-16/h1-6,8,11,16-18,20H,7,9H2/t11-,16+/m0/s1.
What are the key properties of (2R,4R)-2-(4-hydroxyphenyl)-4-(sulfanylmethyl)-3,4-dihydro-2H-chromen-6-ol?
(2R,4R)-2-(4-hydroxyphenyl)-4-(sulfanylmethyl)-3,4-dihydro-2H-chromen-6-ol has a molecular weight of 288.37 g/mol, XLogP of 3.63, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-(4-hydroxyphenyl)-4-(sulfanylmethyl)-3,4-dihydro-2H-chromen-6-ol is sourced from PubChem (CID 147786035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).