3-[(1-hydroxycyclopentyl)methylsulfanyl]-2-methylpropanoic acid

C10H18O3S — CID 65210859

IUPAC3-[(1-hydroxycyclopentyl)methylsulfanyl]-2-methylpropanoic acid
SMILESCC(CSCC1(O)CCCC1)C(=O)O
InChIInChI=1S/C10H18O3S/c1-8(9(11)12)6-14-7-10(13)4-2-3-5-10/h8,13H,2-7H2,1H3,(H,11,12)
InChIKeyXBMYDOGCNILGRD-UHFFFAOYSA-N
MW218.32 g/mol
LogP1.75
Rot. Bonds5

About 3-[(1-hydroxycyclopentyl)methylsulfanyl]-2-methylpropanoic acid

3-[(1-hydroxycyclopentyl)methylsulfanyl]-2-methylpropanoic acid (PubChem CID 65210859) has the molecular formula C10H18O3S and a molecular weight of 218.32 g/mol. Its IUPAC name is 3-[(1-hydroxycyclopentyl)methylsulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(1-hydroxycyclopentyl)methylsulfanyl]-2-methylpropanoic acid
PubChem CID65210859
Molecular FormulaC10H18O3S
Molecular Weight218.32 g/mol
Exact Mass218.10
IUPAC Name3-[(1-hydroxycyclopentyl)methylsulfanyl]-2-methylpropanoic acid
SMILESCC(CSCC1(O)CCCC1)C(=O)O
InChIInChI=1S/C10H18O3S/c1-8(9(11)12)6-14-7-10(13)4-2-3-5-10/h8,13H,2-7H2,1H3,(H,11,12)
InChIKeyXBMYDOGCNILGRD-UHFFFAOYSA-N
XLogP1.75
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-Acetylsulfanylethyl)-4-methylpentanoic acid
CID 13937478
2-(2-Methylsulfanylethyl)pentanoic acid
CID 14743004
4-(2-Ethylhexylsulfanyl)butanoic acid
CID 20303229
3-(2-Ethylhexylsulfanyl)propanoic acid
CID 23071707
4-Methyl-2-(1-methylsulfanylethyl)pentanoic acid
CID 23166110
2-(2-Ethylhexylsulfanyl)propanoic acid
CID 60779167
3-[3-(1-Methylcyclopentyl)oxy-3-oxopropyl]sulfanylpropanoic acid
CID 69279413
2-(2-Ethylhexylsulfanyl)-2-methylpropanoic acid
CID 81229572
2-[(1S)-1-acetylsulfanylethyl]-4-methylpentanoic acid
CID 88613648
(2S)-2-[(1R)-1-acetylsulfanylethyl]-4-methylpentanoic acid
CID 88613649
(2S)-2-(1-acetylsulfanylethyl)-4-methylpentanoic acid
CID 88613679
4-Methyl-2-(1-propylsulfanylethyl)pentanoic acid
CID 88642893

Frequently Asked Questions

What is the IUPAC name of 3-[(1-hydroxycyclopentyl)methylsulfanyl]-2-methylpropanoic acid?
The IUPAC name of 3-[(1-hydroxycyclopentyl)methylsulfanyl]-2-methylpropanoic acid (CID 65210859) is 3-[(1-hydroxycyclopentyl)methylsulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(1-hydroxycyclopentyl)methylsulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[(1-hydroxycyclopentyl)methylsulfanyl]-2-methylpropanoic acid is CC(CSCC1(O)CCCC1)C(=O)O.
What is the InChIKey of 3-[(1-hydroxycyclopentyl)methylsulfanyl]-2-methylpropanoic acid?
The InChIKey is XBMYDOGCNILGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3S/c1-8(9(11)12)6-14-7-10(13)4-2-3-5-10/h8,13H,2-7H2,1H3,(H,11,12).
What are the key properties of 3-[(1-hydroxycyclopentyl)methylsulfanyl]-2-methylpropanoic acid?
3-[(1-hydroxycyclopentyl)methylsulfanyl]-2-methylpropanoic acid has a molecular weight of 218.32 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-hydroxycyclopentyl)methylsulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 65210859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).