S-[(2R)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(Z)-pent-2-enoxy]propan-2-yl] ethanethioate

C30H34O4S — CID 10097117

IUPACS-[(2R)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(Z)-pent-2-enoxy]propan-2-yl] ethanethioate
SMILESCC/C=C\COC[C@H](COC(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1)SC(C)=O
InChIInChI=1S/C30H34O4S/c1-4-5-12-21-33-22-29(35-24(2)31)23-34-30(25-13-8-6-9-14-25,26-15-10-7-11-16-26)27-17-19-28(32-3)20-18-27/h5-20,29H,4,21-23H2,1-3H3/b12-5-/t29-/m1/s1
InChIKeyUZZJIGIEQZEAII-SXHFYYIESA-N
MW490.67 g/mol
LogP6.63
Rot. Bonds13

About S-[(2R)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(Z)-pent-2-enoxy]propan-2-yl] ethanethioate

S-[(2R)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(Z)-pent-2-enoxy]propan-2-yl] ethanethioate (PubChem CID 10097117) has the molecular formula C30H34O4S and a molecular weight of 490.67 g/mol. Its IUPAC name is S-[(2R)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(Z)-pent-2-enoxy]propan-2-yl] ethanethioate.

Molecular Properties

Compound NameS-[(2R)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(Z)-pent-2-enoxy]propan-2-yl] ethanethioate
PubChem CID10097117
Molecular FormulaC30H34O4S
Molecular Weight490.67 g/mol
Exact Mass490.22
IUPAC NameS-[(2R)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(Z)-pent-2-enoxy]propan-2-yl] ethanethioate
SMILESCC/C=C\COC[C@H](COC(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1)SC(C)=O
InChIInChI=1S/C30H34O4S/c1-4-5-12-21-33-22-29(35-24(2)31)23-34-30(25-13-8-6-9-14-25,26-15-10-7-11-16-26)27-17-19-28(32-3)20-18-27/h5-20,29H,4,21-23H2,1-3H3/b12-5-/t29-/m1/s1
InChIKeyUZZJIGIEQZEAII-SXHFYYIESA-N
XLogP6.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.67
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze S-[(2R)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(Z)-pent-2-enoxy]propan-2-yl] ethanethioate with MolForge

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Related Compounds

S-[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(E)-3-phenylprop-2-enoxy]propan-2-yl] decanethioate
CID 135771688
S-[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-octoxypropan-2-yl] octanethioate
CID 135587657
[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(Z)-pent-2-enoxy]propan-2-yl] 4-methylbenzenesulfonate
CID 10008518
S-[(2S)-1-hexoxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-2-yl] 4-methylpentanethioate
CID 135574414
6-[4-[(4-methoxyphenyl)-diphenylmethoxy]but-2-enoxy]hexanoic acid
CID 54451752
3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropanamide
CID 91429970
[(E)-4-[bis(4-methoxyphenyl)-phenylmethoxy]but-2-enyl] benzoate
CID 102509769
1-methoxy-4-[(4-methoxyphenyl)-[(2S)-2-methylbutoxy]-phenylmethyl]benzene
CID 166649952
1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(ethylamino)propan-2-ol
CID 135215406
2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-phenylethanol
CID 11112996
(2R,3R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butane-1,2,3-triol
CID 67864554
(2R)-1-hexadecoxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-2-ol
CID 14260773

Frequently Asked Questions

What is the IUPAC name of S-[(2R)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(Z)-pent-2-enoxy]propan-2-yl] ethanethioate?
The IUPAC name of S-[(2R)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(Z)-pent-2-enoxy]propan-2-yl] ethanethioate (CID 10097117) is S-[(2R)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(Z)-pent-2-enoxy]propan-2-yl] ethanethioate.
What is the SMILES notation for S-[(2R)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(Z)-pent-2-enoxy]propan-2-yl] ethanethioate?
The canonical SMILES for S-[(2R)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(Z)-pent-2-enoxy]propan-2-yl] ethanethioate is CC/C=C\COC[C@H](COC(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1)SC(C)=O.
What is the InChIKey of S-[(2R)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(Z)-pent-2-enoxy]propan-2-yl] ethanethioate?
The InChIKey is UZZJIGIEQZEAII-SXHFYYIESA-N. The full InChI is InChI=1S/C30H34O4S/c1-4-5-12-21-33-22-29(35-24(2)31)23-34-30(25-13-8-6-9-14-25,26-15-10-7-11-16-26)27-17-19-28(32-3)20-18-27/h5-20,29H,4,21-23H2,1-3H3/b12-5-/t29-/m1/s1.
What are the key properties of S-[(2R)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(Z)-pent-2-enoxy]propan-2-yl] ethanethioate?
S-[(2R)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(Z)-pent-2-enoxy]propan-2-yl] ethanethioate has a molecular weight of 490.67 g/mol, XLogP of 6.63, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2R)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(Z)-pent-2-enoxy]propan-2-yl] ethanethioate is sourced from PubChem (CID 10097117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).