(2S,3R)-3-(1-adamantylsulfanyl)-3-phenylpropane-1,2-diol

C19H26O2S — CID 46211661

IUPAC(2S,3R)-3-(1-adamantylsulfanyl)-3-phenylpropane-1,2-diol
SMILESOC[C@H](O)[C@H](SC12CC3CC(CC(C3)C1)C2)c1ccccc1
InChIInChI=1S/C19H26O2S/c20-12-17(21)18(16-4-2-1-3-5-16)22-19-9-13-6-14(10-19)8-15(7-13)11-19/h1-5,13-15,17-18,20-21H,6-12H2/t13?,14?,15?,17-,18+,19?/m0/s1
InChIKeyZLCZOXRLRDCFPC-QMTUAOIMSA-N
MW318.48 g/mol
LogP3.78
Rot. Bonds5

About (2S,3R)-3-(1-adamantylsulfanyl)-3-phenylpropane-1,2-diol

(2S,3R)-3-(1-adamantylsulfanyl)-3-phenylpropane-1,2-diol (PubChem CID 46211661) has the molecular formula C19H26O2S and a molecular weight of 318.48 g/mol. Its IUPAC name is (2S,3R)-3-(1-adamantylsulfanyl)-3-phenylpropane-1,2-diol.

Molecular Properties

Compound Name(2S,3R)-3-(1-adamantylsulfanyl)-3-phenylpropane-1,2-diol
PubChem CID46211661
Molecular FormulaC19H26O2S
Molecular Weight318.48 g/mol
Exact Mass318.17
IUPAC Name(2S,3R)-3-(1-adamantylsulfanyl)-3-phenylpropane-1,2-diol
SMILESOC[C@H](O)[C@H](SC12CC3CC(CC(C3)C1)C2)c1ccccc1
InChIInChI=1S/C19H26O2S/c20-12-17(21)18(16-4-2-1-3-5-16)22-19-9-13-6-14(10-19)8-15(7-13)11-19/h1-5,13-15,17-18,20-21H,6-12H2/t13?,14?,15?,17-,18+,19?/m0/s1
InChIKeyZLCZOXRLRDCFPC-QMTUAOIMSA-N
XLogP3.78
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.48
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2S)-1-(1-adamantylsulfanyl)-1-phenyl-3-trityloxypropan-2-ol
CID 46209681
[(1R,2R)-1-(1-adamantylsulfanyl)-1-phenyl-3-trityloxypropan-2-yl]oxy-diphenylphosphane
CID 46209815
2-(1-adamantylmethylideneamino)-2-phenylethanol
CID 91597147
(2S,3R)-3-methoxy-3-phenylpropane-1,2-diol
CID 14249015
N-[(1S)-2-hydroxy-1-phenylethyl]adamantane-1-carboxamide
CID 110001874
(2R,3R)-1-phenylbutane-1,2,3,4-tetrol
CID 66722513
(1R,2S)-2-(1-adamantylmethylamino)-1-phenylpropan-1-ol
CID 10637907
3-(adamantane-1-carbonyloxy)-3-phenylpropanoic acid
CID 122607648
1-adamantyl 2-phenylbutanoate
CID 101257147
1-adamantyl(benzhydryloxy)silane
CID 154199253
1-[2-(1-adamantyl)ethoxy]-3-(1-phenylethylamino)propan-2-ol;hydrochloride
CID 2882626
(E,2S)-2-(1-adamantyl)-4-phenylbut-3-en-1-ol
CID 59733595

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(1-adamantylsulfanyl)-3-phenylpropane-1,2-diol?
The IUPAC name of (2S,3R)-3-(1-adamantylsulfanyl)-3-phenylpropane-1,2-diol (CID 46211661) is (2S,3R)-3-(1-adamantylsulfanyl)-3-phenylpropane-1,2-diol.
What is the SMILES notation for (2S,3R)-3-(1-adamantylsulfanyl)-3-phenylpropane-1,2-diol?
The canonical SMILES for (2S,3R)-3-(1-adamantylsulfanyl)-3-phenylpropane-1,2-diol is OC[C@H](O)[C@H](SC12CC3CC(CC(C3)C1)C2)c1ccccc1.
What is the InChIKey of (2S,3R)-3-(1-adamantylsulfanyl)-3-phenylpropane-1,2-diol?
The InChIKey is ZLCZOXRLRDCFPC-QMTUAOIMSA-N. The full InChI is InChI=1S/C19H26O2S/c20-12-17(21)18(16-4-2-1-3-5-16)22-19-9-13-6-14(10-19)8-15(7-13)11-19/h1-5,13-15,17-18,20-21H,6-12H2/t13?,14?,15?,17-,18+,19?/m0/s1.
What are the key properties of (2S,3R)-3-(1-adamantylsulfanyl)-3-phenylpropane-1,2-diol?
(2S,3R)-3-(1-adamantylsulfanyl)-3-phenylpropane-1,2-diol has a molecular weight of 318.48 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(1-adamantylsulfanyl)-3-phenylpropane-1,2-diol is sourced from PubChem (CID 46211661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).