(2S,4S)-2,4-bis(3,4,5-trimethoxyphenyl)-1,3-dithiolane

C21H26O6S2 — CID 54048367

IUPAC(2S,4S)-2,4-bis(3,4,5-trimethoxyphenyl)-1,3-dithiolane
SMILESCOc1cc([C@H]2SC[C@H](c3cc(OC)c(OC)c(OC)c3)S2)cc(OC)c1OC
InChIInChI=1S/C21H26O6S2/c1-22-14-7-12(8-15(23-2)19(14)26-5)18-11-28-21(29-18)13-9-16(24-3)20(27-6)17(10-13)25-4/h7-10,18,21H,11H2,1-6H3/t18-,21+/m1/s1
InChIKeyLRDPHWHZGQMHGZ-NQIIRXRSSA-N
MW438.57 g/mol
LogP4.96
Rot. Bonds8

About (2S,4S)-2,4-bis(3,4,5-trimethoxyphenyl)-1,3-dithiolane

(2S,4S)-2,4-bis(3,4,5-trimethoxyphenyl)-1,3-dithiolane (PubChem CID 54048367) has the molecular formula C21H26O6S2 and a molecular weight of 438.57 g/mol. Its IUPAC name is (2S,4S)-2,4-bis(3,4,5-trimethoxyphenyl)-1,3-dithiolane.

Molecular Properties

Compound Name(2S,4S)-2,4-bis(3,4,5-trimethoxyphenyl)-1,3-dithiolane
PubChem CID54048367
Molecular FormulaC21H26O6S2
Molecular Weight438.57 g/mol
Exact Mass438.12
IUPAC Name(2S,4S)-2,4-bis(3,4,5-trimethoxyphenyl)-1,3-dithiolane
SMILESCOc1cc([C@H]2SC[C@H](c3cc(OC)c(OC)c(OC)c3)S2)cc(OC)c1OC
InChIInChI=1S/C21H26O6S2/c1-22-14-7-12(8-15(23-2)19(14)26-5)18-11-28-21(29-18)13-9-16(24-3)20(27-6)17(10-13)25-4/h7-10,18,21H,11H2,1-6H3/t18-,21+/m1/s1
InChIKeyLRDPHWHZGQMHGZ-NQIIRXRSSA-N
XLogP4.96
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2,4-bis(3,4,5-trimethoxyphenyl)-1,3-dithiolane?
The IUPAC name of (2S,4S)-2,4-bis(3,4,5-trimethoxyphenyl)-1,3-dithiolane (CID 54048367) is (2S,4S)-2,4-bis(3,4,5-trimethoxyphenyl)-1,3-dithiolane.
What is the SMILES notation for (2S,4S)-2,4-bis(3,4,5-trimethoxyphenyl)-1,3-dithiolane?
The canonical SMILES for (2S,4S)-2,4-bis(3,4,5-trimethoxyphenyl)-1,3-dithiolane is COc1cc([C@H]2SC[C@H](c3cc(OC)c(OC)c(OC)c3)S2)cc(OC)c1OC.
What is the InChIKey of (2S,4S)-2,4-bis(3,4,5-trimethoxyphenyl)-1,3-dithiolane?
The InChIKey is LRDPHWHZGQMHGZ-NQIIRXRSSA-N. The full InChI is InChI=1S/C21H26O6S2/c1-22-14-7-12(8-15(23-2)19(14)26-5)18-11-28-21(29-18)13-9-16(24-3)20(27-6)17(10-13)25-4/h7-10,18,21H,11H2,1-6H3/t18-,21+/m1/s1.
What are the key properties of (2S,4S)-2,4-bis(3,4,5-trimethoxyphenyl)-1,3-dithiolane?
(2S,4S)-2,4-bis(3,4,5-trimethoxyphenyl)-1,3-dithiolane has a molecular weight of 438.57 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2,4-bis(3,4,5-trimethoxyphenyl)-1,3-dithiolane is sourced from PubChem (CID 54048367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).