[3-[(2S,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thian-2-yl]phenyl]methanol

C29H34O3S — CID 58239044

IUPAC[3-[(2S,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thian-2-yl]phenyl]methanol
SMILESCC[C@H]1S[C@@H](c2cccc(CO)c2)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1C
InChIInChI=1S/C29H34O3S/c1-3-26-21(2)27(31-19-22-11-6-4-7-12-22)28(32-20-23-13-8-5-9-14-23)29(33-26)25-16-10-15-24(17-25)18-30/h4-17,21,26-30H,3,18-20H2,1-2H3/t21-,26-,27+,28?,29+/m1/s1
InChIKeyQAIZGMCCTMILDD-CXSKWQMBSA-N
MW462.66 g/mol
LogP6.55
Rot. Bonds9

About [3-[(2S,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thian-2-yl]phenyl]methanol

[3-[(2S,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thian-2-yl]phenyl]methanol (PubChem CID 58239044) has the molecular formula C29H34O3S and a molecular weight of 462.66 g/mol. Its IUPAC name is [3-[(2S,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thian-2-yl]phenyl]methanol.

Molecular Properties

Compound Name[3-[(2S,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thian-2-yl]phenyl]methanol
PubChem CID58239044
Molecular FormulaC29H34O3S
Molecular Weight462.66 g/mol
Exact Mass462.22
IUPAC Name[3-[(2S,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thian-2-yl]phenyl]methanol
SMILESCC[C@H]1S[C@@H](c2cccc(CO)c2)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1C
InChIInChI=1S/C29H34O3S/c1-3-26-21(2)27(31-19-22-11-6-4-7-12-22)28(32-20-23-13-8-5-9-14-23)29(33-26)25-16-10-15-24(17-25)18-30/h4-17,21,26-30H,3,18-20H2,1-2H3/t21-,26-,27+,28?,29+/m1/s1
InChIKeyQAIZGMCCTMILDD-CXSKWQMBSA-N
XLogP6.55
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.66
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [3-[(2S,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thian-2-yl]phenyl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3R,4S,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thiane
CID 58239043
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
(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
(1R,2S,4S)-2,4-dimethyl-3,5,6-tris(phenylmethoxy)cyclohexan-1-ol
CID 118000060
(2R,3S,4S)-2-ethyl-3-methyl-4-phenylmethoxythiolane
CID 58320971
[(2S,3S,4S,5S)-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)thiolan-2-yl]methanol
CID 10316487
(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
[(2R,5S)-2,3,4,5,6-pentamethylcyclohexyl]oxymethylbenzene
CID 58078794
[(2S,4S,6S)-3-methyl-6-phenyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol
CID 90128354
(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ol
CID 67471371

Frequently Asked Questions

What is the IUPAC name of [3-[(2S,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thian-2-yl]phenyl]methanol?
The IUPAC name of [3-[(2S,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thian-2-yl]phenyl]methanol (CID 58239044) is [3-[(2S,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thian-2-yl]phenyl]methanol.
What is the SMILES notation for [3-[(2S,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thian-2-yl]phenyl]methanol?
The canonical SMILES for [3-[(2S,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thian-2-yl]phenyl]methanol is CC[C@H]1S[C@@H](c2cccc(CO)c2)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1C.
What is the InChIKey of [3-[(2S,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thian-2-yl]phenyl]methanol?
The InChIKey is QAIZGMCCTMILDD-CXSKWQMBSA-N. The full InChI is InChI=1S/C29H34O3S/c1-3-26-21(2)27(31-19-22-11-6-4-7-12-22)28(32-20-23-13-8-5-9-14-23)29(33-26)25-16-10-15-24(17-25)18-30/h4-17,21,26-30H,3,18-20H2,1-2H3/t21-,26-,27+,28?,29+/m1/s1.
What are the key properties of [3-[(2S,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thian-2-yl]phenyl]methanol?
[3-[(2S,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thian-2-yl]phenyl]methanol has a molecular weight of 462.66 g/mol, XLogP of 6.55, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2S,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thian-2-yl]phenyl]methanol is sourced from PubChem (CID 58239044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).