(2S)-3-hexadecoxy-2-tritylsulfanylpropan-1-ol

C38H54O2S — CID 10698369

IUPAC(2S)-3-hexadecoxy-2-tritylsulfanylpropan-1-ol
SMILESCCCCCCCCCCCCCCCCOC[C@H](CO)SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H54O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-24-31-40-33-37(32-39)41-38(34-25-18-15-19-26-34,35-27-20-16-21-28-35)36-29-22-17-23-30-36/h15-23,25-30,37,39H,2-14,24,31-33H2,1H3/t37-/m0/s1
InChIKeyHRXPJSFYYJMIKO-QNGWXLTQSA-N
MW574.92 g/mol
LogP10.57
Rot. Bonds23

About (2S)-3-hexadecoxy-2-tritylsulfanylpropan-1-ol

(2S)-3-hexadecoxy-2-tritylsulfanylpropan-1-ol (PubChem CID 10698369) has the molecular formula C38H54O2S and a molecular weight of 574.92 g/mol. Its IUPAC name is (2S)-3-hexadecoxy-2-tritylsulfanylpropan-1-ol.

Molecular Properties

Compound Name(2S)-3-hexadecoxy-2-tritylsulfanylpropan-1-ol
PubChem CID10698369
Molecular FormulaC38H54O2S
Molecular Weight574.92 g/mol
Exact Mass574.38
IUPAC Name(2S)-3-hexadecoxy-2-tritylsulfanylpropan-1-ol
SMILESCCCCCCCCCCCCCCCCOC[C@H](CO)SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H54O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-24-31-40-33-37(32-39)41-38(34-25-18-15-19-26-34,35-27-20-16-21-28-35)36-29-22-17-23-30-36/h15-23,25-30,37,39H,2-14,24,31-33H2,1H3/t37-/m0/s1
InChIKeyHRXPJSFYYJMIKO-QNGWXLTQSA-N
XLogP10.57
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.92
LogP ≤ 510.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2-ethoxy-3-hexadecoxypropyl)sulfanyl-diphenylmethyl]benzene
CID 67724284
2-decylsulfanyl-3-dodecoxypropan-1-ol
CID 57189516
(2R)-1-octoxy-3-trityloxypropan-2-ol
CID 67230477
1-tetradecoxy-3-trityloxypropan-2-ol
CID 12896847
(2R)-1-icosoxy-3-trityloxypropan-2-ol
CID 67327008
azane;ethane-1,2-diol;1-nonoxynonane;phenol
CID 70556399
[(3-octadecoxy-2-phenoxypropoxy)-diphenylmethyl]benzene
CID 154476961
S-[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-octoxypropan-2-yl] octanethioate
CID 135587657
1-octoxypropan-2-ylbenzene
CID 77473849
S-[(2S)-1-hydroxy-3-octoxypropan-2-yl] butanethioate
CID 10039891
carbamic acid;1-octadecoxy-3-trityloxypropan-2-ol
CID 71409528
methyl (2S)-3-octoxy-2-(tritylamino)propanoate
CID 10863686

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hexadecoxy-2-tritylsulfanylpropan-1-ol?
The IUPAC name of (2S)-3-hexadecoxy-2-tritylsulfanylpropan-1-ol (CID 10698369) is (2S)-3-hexadecoxy-2-tritylsulfanylpropan-1-ol.
What is the SMILES notation for (2S)-3-hexadecoxy-2-tritylsulfanylpropan-1-ol?
The canonical SMILES for (2S)-3-hexadecoxy-2-tritylsulfanylpropan-1-ol is CCCCCCCCCCCCCCCCOC[C@H](CO)SC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-3-hexadecoxy-2-tritylsulfanylpropan-1-ol?
The InChIKey is HRXPJSFYYJMIKO-QNGWXLTQSA-N. The full InChI is InChI=1S/C38H54O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-24-31-40-33-37(32-39)41-38(34-25-18-15-19-26-34,35-27-20-16-21-28-35)36-29-22-17-23-30-36/h15-23,25-30,37,39H,2-14,24,31-33H2,1H3/t37-/m0/s1.
What are the key properties of (2S)-3-hexadecoxy-2-tritylsulfanylpropan-1-ol?
(2S)-3-hexadecoxy-2-tritylsulfanylpropan-1-ol has a molecular weight of 574.92 g/mol, XLogP of 10.57, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hexadecoxy-2-tritylsulfanylpropan-1-ol is sourced from PubChem (CID 10698369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).