(2R,5S)-3-(1,3-benzodithiol-2-yloxy)-2,5-dimethyloxolane

C13H16O2S2 — CID 88980091

IUPAC(2R,5S)-3-(1,3-benzodithiol-2-yloxy)-2,5-dimethyloxolane
SMILESC[C@H]1CC(OC2Sc3ccccc3S2)[C@@H](C)O1
InChIInChI=1S/C13H16O2S2/c1-8-7-10(9(2)14-8)15-13-16-11-5-3-4-6-12(11)17-13/h3-6,8-10,13H,7H2,1-2H3/t8-,9+,10?/m0/s1
InChIKeyRSHMYYBGYQGQAU-QIIDTADFSA-N
MW268.40 g/mol
LogP3.75
Rot. Bonds2

About (2R,5S)-3-(1,3-benzodithiol-2-yloxy)-2,5-dimethyloxolane

(2R,5S)-3-(1,3-benzodithiol-2-yloxy)-2,5-dimethyloxolane (PubChem CID 88980091) has the molecular formula C13H16O2S2 and a molecular weight of 268.40 g/mol. Its IUPAC name is (2R,5S)-3-(1,3-benzodithiol-2-yloxy)-2,5-dimethyloxolane.

Molecular Properties

Compound Name(2R,5S)-3-(1,3-benzodithiol-2-yloxy)-2,5-dimethyloxolane
PubChem CID88980091
Molecular FormulaC13H16O2S2
Molecular Weight268.40 g/mol
Exact Mass268.06
IUPAC Name(2R,5S)-3-(1,3-benzodithiol-2-yloxy)-2,5-dimethyloxolane
SMILESC[C@H]1CC(OC2Sc3ccccc3S2)[C@@H](C)O1
InChIInChI=1S/C13H16O2S2/c1-8-7-10(9(2)14-8)15-13-16-11-5-3-4-6-12(11)17-13/h3-6,8-10,13H,7H2,1-2H3/t8-,9+,10?/m0/s1
InChIKeyRSHMYYBGYQGQAU-QIIDTADFSA-N
XLogP3.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-3-(1,3-benzodithiol-2-yloxy)-2,5-dimethyloxolane?
The IUPAC name of (2R,5S)-3-(1,3-benzodithiol-2-yloxy)-2,5-dimethyloxolane (CID 88980091) is (2R,5S)-3-(1,3-benzodithiol-2-yloxy)-2,5-dimethyloxolane.
What is the SMILES notation for (2R,5S)-3-(1,3-benzodithiol-2-yloxy)-2,5-dimethyloxolane?
The canonical SMILES for (2R,5S)-3-(1,3-benzodithiol-2-yloxy)-2,5-dimethyloxolane is C[C@H]1CC(OC2Sc3ccccc3S2)[C@@H](C)O1.
What is the InChIKey of (2R,5S)-3-(1,3-benzodithiol-2-yloxy)-2,5-dimethyloxolane?
The InChIKey is RSHMYYBGYQGQAU-QIIDTADFSA-N. The full InChI is InChI=1S/C13H16O2S2/c1-8-7-10(9(2)14-8)15-13-16-11-5-3-4-6-12(11)17-13/h3-6,8-10,13H,7H2,1-2H3/t8-,9+,10?/m0/s1.
What are the key properties of (2R,5S)-3-(1,3-benzodithiol-2-yloxy)-2,5-dimethyloxolane?
(2R,5S)-3-(1,3-benzodithiol-2-yloxy)-2,5-dimethyloxolane has a molecular weight of 268.40 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-3-(1,3-benzodithiol-2-yloxy)-2,5-dimethyloxolane is sourced from PubChem (CID 88980091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).