(2R)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-octoxypropane-2-thiol

C31H40O3S — CID 10051358

IUPAC(2R)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-octoxypropane-2-thiol
SMILESCCCCCCCCOC[C@@H](S)COC(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C31H40O3S/c1-3-4-5-6-7-14-23-33-24-30(35)25-34-31(26-15-10-8-11-16-26,27-17-12-9-13-18-27)28-19-21-29(32-2)22-20-28/h8-13,15-22,30,35H,3-7,14,23-25H2,1-2H3/t30-/m1/s1
InChIKeyJRSFVXZDOQQQCF-SSEXGKCCSA-N
MW492.73 g/mol
LogP7.68
Rot. Bonds16

About (2R)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-octoxypropane-2-thiol

(2R)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-octoxypropane-2-thiol (PubChem CID 10051358) has the molecular formula C31H40O3S and a molecular weight of 492.73 g/mol. Its IUPAC name is (2R)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-octoxypropane-2-thiol.

Molecular Properties

Compound Name(2R)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-octoxypropane-2-thiol
PubChem CID10051358
Molecular FormulaC31H40O3S
Molecular Weight492.73 g/mol
Exact Mass492.27
IUPAC Name(2R)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-octoxypropane-2-thiol
SMILESCCCCCCCCOC[C@@H](S)COC(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C31H40O3S/c1-3-4-5-6-7-14-23-33-24-30(35)25-34-31(26-15-10-8-11-16-26,27-17-12-9-13-18-27)28-19-21-29(32-2)22-20-28/h8-13,15-22,30,35H,3-7,14,23-25H2,1-2H3/t30-/m1/s1
InChIKeyJRSFVXZDOQQQCF-SSEXGKCCSA-N
XLogP7.68
TPSA27.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.73
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-hexadecoxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-2-ol
CID 14260773
[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-octadecoxypropan-2-yl]oxy-dimethylphosphane
CID 118667700
1-[dodecoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene
CID 101094688
1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(Z)-docos-13-enoxy]propan-2-ol
CID 118667697
1-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene
CID 68663211
S-[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-octoxypropan-2-yl] octanethioate
CID 135587657
[(3-octadecoxy-2-phenoxypropoxy)-diphenylmethyl]benzene
CID 154476961
S-[(2S)-1-hexoxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-2-yl] 4-methylpentanethioate
CID 135574414
1-tetradecoxy-3-trityloxypropan-2-ol
CID 12896847
(2R)-1-octoxy-3-trityloxypropan-2-ol
CID 67230477
(2R)-1-icosoxy-3-trityloxypropan-2-ol
CID 67327008
1-[(2-decoxy-3-dodecylsulfanylpropoxy)-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene
CID 59819529

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-octoxypropane-2-thiol?
The IUPAC name of (2R)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-octoxypropane-2-thiol (CID 10051358) is (2R)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-octoxypropane-2-thiol.
What is the SMILES notation for (2R)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-octoxypropane-2-thiol?
The canonical SMILES for (2R)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-octoxypropane-2-thiol is CCCCCCCCOC[C@@H](S)COC(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1.
What is the InChIKey of (2R)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-octoxypropane-2-thiol?
The InChIKey is JRSFVXZDOQQQCF-SSEXGKCCSA-N. The full InChI is InChI=1S/C31H40O3S/c1-3-4-5-6-7-14-23-33-24-30(35)25-34-31(26-15-10-8-11-16-26,27-17-12-9-13-18-27)28-19-21-29(32-2)22-20-28/h8-13,15-22,30,35H,3-7,14,23-25H2,1-2H3/t30-/m1/s1.
What are the key properties of (2R)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-octoxypropane-2-thiol?
(2R)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-octoxypropane-2-thiol has a molecular weight of 492.73 g/mol, XLogP of 7.68, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-octoxypropane-2-thiol is sourced from PubChem (CID 10051358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).