(3R,4S)-3,4-dimethoxyspiro[thietane-2,9'-thioxanthene]

C17H16O2S2 — CID 71390137

IUPAC(3R,4S)-3,4-dimethoxyspiro[thietane-2,9'-thioxanthene]
SMILESCO[C@H]1SC2(c3ccccc3Sc3ccccc32)[C@H]1OC
InChIInChI=1S/C17H16O2S2/c1-18-15-16(19-2)21-17(15)11-7-3-5-9-13(11)20-14-10-6-4-8-12(14)17/h3-10,15-16H,1-2H3/t15-,16-/m0/s1
InChIKeyAFOZHSSSQOANHY-HOTGVXAUSA-N
MW316.45 g/mol
LogP4.13
Rot. Bonds2

About (3R,4S)-3,4-dimethoxyspiro[thietane-2,9'-thioxanthene]

(3R,4S)-3,4-dimethoxyspiro[thietane-2,9'-thioxanthene] (PubChem CID 71390137) has the molecular formula C17H16O2S2 and a molecular weight of 316.45 g/mol. Its IUPAC name is (3R,4S)-3,4-dimethoxyspiro[thietane-2,9'-thioxanthene].

Molecular Properties

Compound Name(3R,4S)-3,4-dimethoxyspiro[thietane-2,9'-thioxanthene]
PubChem CID71390137
Molecular FormulaC17H16O2S2
Molecular Weight316.45 g/mol
Exact Mass316.06
IUPAC Name(3R,4S)-3,4-dimethoxyspiro[thietane-2,9'-thioxanthene]
SMILESCO[C@H]1SC2(c3ccccc3Sc3ccccc32)[C@H]1OC
InChIInChI=1S/C17H16O2S2/c1-18-15-16(19-2)21-17(15)11-7-3-5-9-13(11)20-14-10-6-4-8-12(14)17/h3-10,15-16H,1-2H3/t15-,16-/m0/s1
InChIKeyAFOZHSSSQOANHY-HOTGVXAUSA-N
XLogP4.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 15373515
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CID 102529815
4-Benzylthioflavanol
CID 129882218
1-(9-Methylthioxanthen-9-yl)ethanol
CID 134892215
3-Ethoxy-2,2-diphenylthietane
CID 85834111
(1-oxo-3,4-dihydro-2H-thiochromen-3-yl) 4-methylbenzenesulfonate
CID 20159650
9,9-Bis(1-methoxy-2-methylpropyl)thioxanthene
CID 22140468
(1R,2S)-1-(2,6-dimethylphenyl)sulfanyl-3-methoxy-1-phenylpropan-2-ol
CID 46211220
2-[(2-Benzylsulfanylphenyl)methyl]oxolane
CID 57273406
1-(2-Methoxyethyl)-2-[2-(2-methoxyethyl)phenyl]sulfanylbenzene
CID 66880451
9,9-Bis(4-methoxybutyl)thioxanthene
CID 140973877
2-(3,4-dihydro-2H-thiochromen-2-yloxy)-3,4-dihydro-2H-thiochromene
CID 141103662

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3,4-dimethoxyspiro[thietane-2,9'-thioxanthene]?
The IUPAC name of (3R,4S)-3,4-dimethoxyspiro[thietane-2,9'-thioxanthene] (CID 71390137) is (3R,4S)-3,4-dimethoxyspiro[thietane-2,9'-thioxanthene].
What is the SMILES notation for (3R,4S)-3,4-dimethoxyspiro[thietane-2,9'-thioxanthene]?
The canonical SMILES for (3R,4S)-3,4-dimethoxyspiro[thietane-2,9'-thioxanthene] is CO[C@H]1SC2(c3ccccc3Sc3ccccc32)[C@H]1OC.
What is the InChIKey of (3R,4S)-3,4-dimethoxyspiro[thietane-2,9'-thioxanthene]?
The InChIKey is AFOZHSSSQOANHY-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H16O2S2/c1-18-15-16(19-2)21-17(15)11-7-3-5-9-13(11)20-14-10-6-4-8-12(14)17/h3-10,15-16H,1-2H3/t15-,16-/m0/s1.
What are the key properties of (3R,4S)-3,4-dimethoxyspiro[thietane-2,9'-thioxanthene]?
(3R,4S)-3,4-dimethoxyspiro[thietane-2,9'-thioxanthene] has a molecular weight of 316.45 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3,4-dimethoxyspiro[thietane-2,9'-thioxanthene] is sourced from PubChem (CID 71390137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).