(2R)-2-(methylsulfanyloxymethyl)-7-phenylsulfanyl-3,4-dihydro-2H-chromene

C17H18O2S2 — CID 143450949

IUPAC(2R)-2-(methylsulfanyloxymethyl)-7-phenylsulfanyl-3,4-dihydro-2H-chromene
SMILESCSOC[C@H]1CCc2ccc(Sc3ccccc3)cc2O1
InChIInChI=1S/C17H18O2S2/c1-20-18-12-14-9-7-13-8-10-16(11-17(13)19-14)21-15-5-3-2-4-6-15/h2-6,8,10-11,14H,7,9,12H2,1H3/t14-/m1/s1
InChIKeyCATCAIFCMMDVME-CQSZACIVSA-N
MW318.46 g/mol
LogP4.83
Rot. Bonds5

About (2R)-2-(methylsulfanyloxymethyl)-7-phenylsulfanyl-3,4-dihydro-2H-chromene

(2R)-2-(methylsulfanyloxymethyl)-7-phenylsulfanyl-3,4-dihydro-2H-chromene (PubChem CID 143450949) has the molecular formula C17H18O2S2 and a molecular weight of 318.46 g/mol. Its IUPAC name is (2R)-2-(methylsulfanyloxymethyl)-7-phenylsulfanyl-3,4-dihydro-2H-chromene.

Molecular Properties

Compound Name(2R)-2-(methylsulfanyloxymethyl)-7-phenylsulfanyl-3,4-dihydro-2H-chromene
PubChem CID143450949
Molecular FormulaC17H18O2S2
Molecular Weight318.46 g/mol
Exact Mass318.07
IUPAC Name(2R)-2-(methylsulfanyloxymethyl)-7-phenylsulfanyl-3,4-dihydro-2H-chromene
SMILESCSOC[C@H]1CCc2ccc(Sc3ccccc3)cc2O1
InChIInChI=1S/C17H18O2S2/c1-20-18-12-14-9-7-13-8-10-16(11-17(13)19-14)21-15-5-3-2-4-6-15/h2-6,8,10-11,14H,7,9,12H2,1H3/t14-/m1/s1
InChIKeyCATCAIFCMMDVME-CQSZACIVSA-N
XLogP4.83
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(methylsulfanyloxymethyl)-7-phenylsulfanyl-3,4-dihydro-2H-chromene?
The IUPAC name of (2R)-2-(methylsulfanyloxymethyl)-7-phenylsulfanyl-3,4-dihydro-2H-chromene (CID 143450949) is (2R)-2-(methylsulfanyloxymethyl)-7-phenylsulfanyl-3,4-dihydro-2H-chromene.
What is the SMILES notation for (2R)-2-(methylsulfanyloxymethyl)-7-phenylsulfanyl-3,4-dihydro-2H-chromene?
The canonical SMILES for (2R)-2-(methylsulfanyloxymethyl)-7-phenylsulfanyl-3,4-dihydro-2H-chromene is CSOC[C@H]1CCc2ccc(Sc3ccccc3)cc2O1.
What is the InChIKey of (2R)-2-(methylsulfanyloxymethyl)-7-phenylsulfanyl-3,4-dihydro-2H-chromene?
The InChIKey is CATCAIFCMMDVME-CQSZACIVSA-N. The full InChI is InChI=1S/C17H18O2S2/c1-20-18-12-14-9-7-13-8-10-16(11-17(13)19-14)21-15-5-3-2-4-6-15/h2-6,8,10-11,14H,7,9,12H2,1H3/t14-/m1/s1.
What are the key properties of (2R)-2-(methylsulfanyloxymethyl)-7-phenylsulfanyl-3,4-dihydro-2H-chromene?
(2R)-2-(methylsulfanyloxymethyl)-7-phenylsulfanyl-3,4-dihydro-2H-chromene has a molecular weight of 318.46 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(methylsulfanyloxymethyl)-7-phenylsulfanyl-3,4-dihydro-2H-chromene is sourced from PubChem (CID 143450949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).