(2R,3S,4S,5R,6S)-2-ethyl-6-[3-(4-ethylphenyl)phenyl]-3-methyl-4,5-bis(phenylmethoxy)thiane

C36H40O2S — CID 58239067

IUPAC(2R,3S,4S,5R,6S)-2-ethyl-6-[3-(4-ethylphenyl)phenyl]-3-methyl-4,5-bis(phenylmethoxy)thiane
SMILESCCc1ccc(-c2cccc([C@@H]3S[C@H](CC)[C@@H](C)[C@H](OCc4ccccc4)C3OCc3ccccc3)c2)cc1
InChIInChI=1S/C36H40O2S/c1-4-27-19-21-30(22-20-27)31-17-12-18-32(23-31)36-35(38-25-29-15-10-7-11-16-29)34(26(3)33(5-2)39-36)37-24-28-13-8-6-9-14-28/h6-23,26,33-36H,4-5,24-25H2,1-3H3/t26-,33-,34+,35?,36+/m1/s1
InChIKeyPLRGRIZTQIKILA-QUVINXMCSA-N
MW536.78 g/mol
LogP9.29
Rot. Bonds10

About (2R,3S,4S,5R,6S)-2-ethyl-6-[3-(4-ethylphenyl)phenyl]-3-methyl-4,5-bis(phenylmethoxy)thiane

(2R,3S,4S,5R,6S)-2-ethyl-6-[3-(4-ethylphenyl)phenyl]-3-methyl-4,5-bis(phenylmethoxy)thiane (PubChem CID 58239067) has the molecular formula C36H40O2S and a molecular weight of 536.78 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-ethyl-6-[3-(4-ethylphenyl)phenyl]-3-methyl-4,5-bis(phenylmethoxy)thiane.

Molecular Properties

Compound Name(2R,3S,4S,5R,6S)-2-ethyl-6-[3-(4-ethylphenyl)phenyl]-3-methyl-4,5-bis(phenylmethoxy)thiane
PubChem CID58239067
Molecular FormulaC36H40O2S
Molecular Weight536.78 g/mol
Exact Mass536.27
IUPAC Name(2R,3S,4S,5R,6S)-2-ethyl-6-[3-(4-ethylphenyl)phenyl]-3-methyl-4,5-bis(phenylmethoxy)thiane
SMILESCCc1ccc(-c2cccc([C@@H]3S[C@H](CC)[C@@H](C)[C@H](OCc4ccccc4)C3OCc3ccccc3)c2)cc1
InChIInChI=1S/C36H40O2S/c1-4-27-19-21-30(22-20-27)31-17-12-18-32(23-31)36-35(38-25-29-15-10-7-11-16-29)34(26(3)33(5-2)39-36)37-24-28-13-8-6-9-14-28/h6-23,26,33-36H,4-5,24-25H2,1-3H3/t26-,33-,34+,35?,36+/m1/s1
InChIKeyPLRGRIZTQIKILA-QUVINXMCSA-N
XLogP9.29
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.78
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-2-ethyl-6-[3-(4-ethylphenyl)phenyl]-3-methyl-4,5-bis(phenylmethoxy)thiane?
The IUPAC name of (2R,3S,4S,5R,6S)-2-ethyl-6-[3-(4-ethylphenyl)phenyl]-3-methyl-4,5-bis(phenylmethoxy)thiane (CID 58239067) is (2R,3S,4S,5R,6S)-2-ethyl-6-[3-(4-ethylphenyl)phenyl]-3-methyl-4,5-bis(phenylmethoxy)thiane.
What is the SMILES notation for (2R,3S,4S,5R,6S)-2-ethyl-6-[3-(4-ethylphenyl)phenyl]-3-methyl-4,5-bis(phenylmethoxy)thiane?
The canonical SMILES for (2R,3S,4S,5R,6S)-2-ethyl-6-[3-(4-ethylphenyl)phenyl]-3-methyl-4,5-bis(phenylmethoxy)thiane is CCc1ccc(-c2cccc([C@@H]3S[C@H](CC)[C@@H](C)[C@H](OCc4ccccc4)C3OCc3ccccc3)c2)cc1.
What is the InChIKey of (2R,3S,4S,5R,6S)-2-ethyl-6-[3-(4-ethylphenyl)phenyl]-3-methyl-4,5-bis(phenylmethoxy)thiane?
The InChIKey is PLRGRIZTQIKILA-QUVINXMCSA-N. The full InChI is InChI=1S/C36H40O2S/c1-4-27-19-21-30(22-20-27)31-17-12-18-32(23-31)36-35(38-25-29-15-10-7-11-16-29)34(26(3)33(5-2)39-36)37-24-28-13-8-6-9-14-28/h6-23,26,33-36H,4-5,24-25H2,1-3H3/t26-,33-,34+,35?,36+/m1/s1.
What are the key properties of (2R,3S,4S,5R,6S)-2-ethyl-6-[3-(4-ethylphenyl)phenyl]-3-methyl-4,5-bis(phenylmethoxy)thiane?
(2R,3S,4S,5R,6S)-2-ethyl-6-[3-(4-ethylphenyl)phenyl]-3-methyl-4,5-bis(phenylmethoxy)thiane has a molecular weight of 536.78 g/mol, XLogP of 9.29, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6S)-2-ethyl-6-[3-(4-ethylphenyl)phenyl]-3-methyl-4,5-bis(phenylmethoxy)thiane is sourced from PubChem (CID 58239067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).