2-(1-adamantylmethylsulfanyl)propanoic acid

C14H22O2S — CID 43352472

IUPAC2-(1-adamantylmethylsulfanyl)propanoic acid
SMILESCC(SCC12CC3CC(CC(C3)C1)C2)C(=O)O
InChIInChI=1S/C14H22O2S/c1-9(13(15)16)17-8-14-5-10-2-11(6-14)4-12(3-10)7-14/h9-12H,2-8H2,1H3,(H,15,16)
InChIKeyPHEIAGHSEAGRDH-UHFFFAOYSA-N
MW254.39 g/mol
LogP3.41
Rot. Bonds4

About 2-(1-adamantylmethylsulfanyl)propanoic acid

2-(1-adamantylmethylsulfanyl)propanoic acid (PubChem CID 43352472) has the molecular formula C14H22O2S and a molecular weight of 254.39 g/mol. Its IUPAC name is 2-(1-adamantylmethylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-(1-adamantylmethylsulfanyl)propanoic acid
PubChem CID43352472
Molecular FormulaC14H22O2S
Molecular Weight254.39 g/mol
Exact Mass254.13
IUPAC Name2-(1-adamantylmethylsulfanyl)propanoic acid
SMILESCC(SCC12CC3CC(CC(C3)C1)C2)C(=O)O
InChIInChI=1S/C14H22O2S/c1-9(13(15)16)17-8-14-5-10-2-11(6-14)4-12(3-10)7-14/h9-12H,2-8H2,1H3,(H,15,16)
InChIKeyPHEIAGHSEAGRDH-UHFFFAOYSA-N
XLogP3.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.39
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(1-adamantylmethyl)azetidin-3-yl]propanoic acid
CID 116684131
2-[2-(1-adamantyl)ethylsulfanyl]-N-prop-2-ynylpropanamide
CID 112811403
1-(1-adamantyl)propan-2-ol
CID 5154050
2-(1-adamantyl)acetic acid;2-(1-adamantyl)acetyl chloride
CID 160909108
(3S)-3-[[2-(1-adamantyl)acetyl]amino]butanoic acid
CID 51885616
(2R)-2-[[2-[[2-(1-adamantyl)acetyl]amino]acetyl]amino]propanoic acid
CID 119369903
1-(1-adamantyl)propan-2-one;methane
CID 157057031
1-adamantylmethanol;hydrochloride
CID 141053946
3-(1-adamantylmethylsulfanyl)propane-1,2-diol
CID 79682881
3-(1-adamantyl)-2-phenylsulfanylpropanoic acid
CID 57371555
3-[2-(1-adamantyl)ethylsulfanyl]butan-1-ol
CID 66138815
2-(1-adamantyl)-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 79030779

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantylmethylsulfanyl)propanoic acid?
The IUPAC name of 2-(1-adamantylmethylsulfanyl)propanoic acid (CID 43352472) is 2-(1-adamantylmethylsulfanyl)propanoic acid.
What is the SMILES notation for 2-(1-adamantylmethylsulfanyl)propanoic acid?
The canonical SMILES for 2-(1-adamantylmethylsulfanyl)propanoic acid is CC(SCC12CC3CC(CC(C3)C1)C2)C(=O)O.
What is the InChIKey of 2-(1-adamantylmethylsulfanyl)propanoic acid?
The InChIKey is PHEIAGHSEAGRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2S/c1-9(13(15)16)17-8-14-5-10-2-11(6-14)4-12(3-10)7-14/h9-12H,2-8H2,1H3,(H,15,16).
What are the key properties of 2-(1-adamantylmethylsulfanyl)propanoic acid?
2-(1-adamantylmethylsulfanyl)propanoic acid has a molecular weight of 254.39 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylmethylsulfanyl)propanoic acid is sourced from PubChem (CID 43352472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).