3-(1-adamantyl)-2-phenylsulfanylpropanoic acid

C19H24O2S — CID 57371555

IUPAC3-(1-adamantyl)-2-phenylsulfanylpropanoic acid
SMILESO=C(O)C(CC12CC3CC(CC(C3)C1)C2)Sc1ccccc1
InChIInChI=1S/C19H24O2S/c20-18(21)17(22-16-4-2-1-3-5-16)12-19-9-13-6-14(10-19)8-15(7-13)11-19/h1-5,13-15,17H,6-12H2,(H,20,21)
InChIKeyHSQWHHGEZAVEFR-UHFFFAOYSA-N
MW316.47 g/mol
LogP4.84
Rot. Bonds5

About 3-(1-adamantyl)-2-phenylsulfanylpropanoic acid

3-(1-adamantyl)-2-phenylsulfanylpropanoic acid (PubChem CID 57371555) has the molecular formula C19H24O2S and a molecular weight of 316.47 g/mol. Its IUPAC name is 3-(1-adamantyl)-2-phenylsulfanylpropanoic acid.

Molecular Properties

Compound Name3-(1-adamantyl)-2-phenylsulfanylpropanoic acid
PubChem CID57371555
Molecular FormulaC19H24O2S
Molecular Weight316.47 g/mol
Exact Mass316.15
IUPAC Name3-(1-adamantyl)-2-phenylsulfanylpropanoic acid
SMILESO=C(O)C(CC12CC3CC(CC(C3)C1)C2)Sc1ccccc1
InChIInChI=1S/C19H24O2S/c20-18(21)17(22-16-4-2-1-3-5-16)12-19-9-13-6-14(10-19)8-15(7-13)11-19/h1-5,13-15,17H,6-12H2,(H,20,21)
InChIKeyHSQWHHGEZAVEFR-UHFFFAOYSA-N
XLogP4.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-phenylsulfanylbutanoic acid
CID 10058517
S-phenyl adamantane-1-carbothioate
CID 139084175
3-(1-adamantyl)-2-[(2-oxo-1H-pyrimidin-6-yl)sulfanyl]propanamide
CID 175839671
[2-(1-adamantylamino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806621
2-phenylsulfanyltetradecanoic acid
CID 15555175
(2R)-3-(4-ethylphenyl)-2-phenylsulfanylpropanoic acid
CID 100530594
[2-(1-adamantyl)-1-phenylethyl]hydrazine
CID 105283021
(2R)-3-(4-iodophenyl)-2-phenylsulfanylpropanoic acid
CID 100536004
3-(4-ethylphenyl)-2-phenylsulfanylpropanoic acid
CID 133245239
N-[2-(1-adamantyl)ethyl]-2,2-diphenylacetamide
CID 23766189
2-(1-adamantyl)-N-benzylacetamide
CID 3560004
2-(1-adamantylmethyl)benzene-1,3-dicarboxylic acid
CID 174594523

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-2-phenylsulfanylpropanoic acid?
The IUPAC name of 3-(1-adamantyl)-2-phenylsulfanylpropanoic acid (CID 57371555) is 3-(1-adamantyl)-2-phenylsulfanylpropanoic acid.
What is the SMILES notation for 3-(1-adamantyl)-2-phenylsulfanylpropanoic acid?
The canonical SMILES for 3-(1-adamantyl)-2-phenylsulfanylpropanoic acid is O=C(O)C(CC12CC3CC(CC(C3)C1)C2)Sc1ccccc1.
What is the InChIKey of 3-(1-adamantyl)-2-phenylsulfanylpropanoic acid?
The InChIKey is HSQWHHGEZAVEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O2S/c20-18(21)17(22-16-4-2-1-3-5-16)12-19-9-13-6-14(10-19)8-15(7-13)11-19/h1-5,13-15,17H,6-12H2,(H,20,21).
What are the key properties of 3-(1-adamantyl)-2-phenylsulfanylpropanoic acid?
3-(1-adamantyl)-2-phenylsulfanylpropanoic acid has a molecular weight of 316.47 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-2-phenylsulfanylpropanoic acid is sourced from PubChem (CID 57371555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).