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

C37H42O3S — CID 58239043

IUPAC(2S,3R,4S,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thiane
SMILESCCOc1ccc(Cc2cccc([C@@H]3S[C@H](CC)[C@@H](C)[C@H](OCc4ccccc4)C3OCc3ccccc3)c2)cc1
InChIInChI=1S/C37H42O3S/c1-4-34-27(3)35(39-25-29-13-8-6-9-14-29)36(40-26-30-15-10-7-11-16-30)37(41-34)32-18-12-17-31(24-32)23-28-19-21-33(22-20-28)38-5-2/h6-22,24,27,34-37H,4-5,23,25-26H2,1-3H3/t27-,34-,35+,36?,37+/m1/s1
InChIKeySRMXWNWRZOGOIP-XQDGUIGLSA-N
MW566.81 g/mol
LogP9.05
Rot. Bonds12

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

(2S,3R,4S,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thiane (PubChem CID 58239043) has the molecular formula C37H42O3S and a molecular weight of 566.81 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thiane.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thiane
PubChem CID58239043
Molecular FormulaC37H42O3S
Molecular Weight566.81 g/mol
Exact Mass566.29
IUPAC Name(2S,3R,4S,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thiane
SMILESCCOc1ccc(Cc2cccc([C@@H]3S[C@H](CC)[C@@H](C)[C@H](OCc4ccccc4)C3OCc3ccccc3)c2)cc1
InChIInChI=1S/C37H42O3S/c1-4-34-27(3)35(39-25-29-13-8-6-9-14-29)36(40-26-30-15-10-7-11-16-30)37(41-34)32-18-12-17-31(24-32)23-28-19-21-33(22-20-28)38-5-2/h6-22,24,27,34-37H,4-5,23,25-26H2,1-3H3/t27-,34-,35+,36?,37+/m1/s1
InChIKeySRMXWNWRZOGOIP-XQDGUIGLSA-N
XLogP9.05
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.81
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[3-[(2S,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thian-2-yl]phenyl]methyl]phenoxy]-N,N-dimethylacetamide
CID 58239023
[3-[(2S,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thian-2-yl]phenyl]methanol
CID 58239044
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thiane
CID 58238984
2-[[5-[(2S,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thian-2-yl]-2-methoxyphenyl]methyl]-1-benzothiophene
CID 58239056
1-methyl-2-[[3-[(2S,3R,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]phenyl]methyl]pyrrole
CID 59738421
(2R,3S,4S,5R,6S)-2-ethyl-6-[2-methoxy-4-methyl-5-[(4-propan-2-ylphenyl)methyl]phenyl]-3-methyl-4,5-bis(phenylmethoxy)thiane
CID 58239034
2-bromo-6-chloro-5-[(4-ethoxyphenyl)methyl]-3-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenol
CID 90086944
(2S,3S,4R,5R,6R)-2-[3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-1-methylpiperidine-3,4,5-triol
CID 59431058
(3R,4S,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2-methoxyphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol
CID 46202242
1-bromo-3-[(4-ethoxyphenyl)methyl]benzene
CID 46205787
[3-[(4-ethoxyphenyl)methyl]phenyl]methanamine
CID 116926187
2-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]methyl]-5-methyl-3,4-bis(phenylmethoxy)oxolane
CID 130316170

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thiane?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thiane (CID 58239043) is (2S,3R,4S,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thiane.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thiane?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thiane is CCOc1ccc(Cc2cccc([C@@H]3S[C@H](CC)[C@@H](C)[C@H](OCc4ccccc4)C3OCc3ccccc3)c2)cc1.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thiane?
The InChIKey is SRMXWNWRZOGOIP-XQDGUIGLSA-N. The full InChI is InChI=1S/C37H42O3S/c1-4-34-27(3)35(39-25-29-13-8-6-9-14-29)36(40-26-30-15-10-7-11-16-30)37(41-34)32-18-12-17-31(24-32)23-28-19-21-33(22-20-28)38-5-2/h6-22,24,27,34-37H,4-5,23,25-26H2,1-3H3/t27-,34-,35+,36?,37+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thiane?
(2S,3R,4S,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thiane has a molecular weight of 566.81 g/mol, XLogP of 9.05, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thiane is sourced from PubChem (CID 58239043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).