3-(3-hydroxy-2-methylpentyl)sulfanylpropanoic acid

C9H18O3S — CID 153445051

IUPAC3-(3-hydroxy-2-methylpentyl)sulfanylpropanoic acid
SMILESCCC(O)C(C)CSCCC(=O)O
InChIInChI=1S/C9H18O3S/c1-3-8(10)7(2)6-13-5-4-9(11)12/h7-8,10H,3-6H2,1-2H3,(H,11,12)
InChIKeyYIHNDNNITCVWGO-UHFFFAOYSA-N
MW206.31 g/mol
LogP1.60
Rot. Bonds7

About 3-(3-hydroxy-2-methylpentyl)sulfanylpropanoic acid

3-(3-hydroxy-2-methylpentyl)sulfanylpropanoic acid (PubChem CID 153445051) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is 3-(3-hydroxy-2-methylpentyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(3-hydroxy-2-methylpentyl)sulfanylpropanoic acid
PubChem CID153445051
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC Name3-(3-hydroxy-2-methylpentyl)sulfanylpropanoic acid
SMILESCCC(O)C(C)CSCCC(=O)O
InChIInChI=1S/C9H18O3S/c1-3-8(10)7(2)6-13-5-4-9(11)12/h7-8,10H,3-6H2,1-2H3,(H,11,12)
InChIKeyYIHNDNNITCVWGO-UHFFFAOYSA-N
XLogP1.60
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methylbutylsulfanyl)propanoic acid
CID 62105843
3-(2-hydroxy-3,3-dimethoxypropyl)sulfanylpropanoic acid
CID 59483277
3-(2-carboxyethylsulfanyl)-2-octadecylsulfanylpropanoic acid
CID 150953716
2-(2-carboxyethylsulfanylmethyl)-18-methylnonadecanoic acid
CID 18618614
3-butan-2-ylsulfanylpropanoic acid
CID 560596
3-(3-methyl-2-oxobutyl)sulfanylpropanoic acid
CID 89326482
5-(2-methylpropylsulfanyl)pentanoic acid
CID 28982152
3-(3-aminopentylsulfanyl)propanoic acid
CID 153445047
bis(hexanedioic acid);propane-1,1-diol
CID 157289592
3-(2-carboxyethylsulfanyl)propanoic acid;octadecane
CID 160878181
(19R,20R)-19,20-dihydroxydocosanoic acid
CID 131704445
sodium;3-(2-carboxyethylsulfanyl)propanoic acid;hydride
CID 173005552

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-2-methylpentyl)sulfanylpropanoic acid?
The IUPAC name of 3-(3-hydroxy-2-methylpentyl)sulfanylpropanoic acid (CID 153445051) is 3-(3-hydroxy-2-methylpentyl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(3-hydroxy-2-methylpentyl)sulfanylpropanoic acid?
The canonical SMILES for 3-(3-hydroxy-2-methylpentyl)sulfanylpropanoic acid is CCC(O)C(C)CSCCC(=O)O.
What is the InChIKey of 3-(3-hydroxy-2-methylpentyl)sulfanylpropanoic acid?
The InChIKey is YIHNDNNITCVWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S/c1-3-8(10)7(2)6-13-5-4-9(11)12/h7-8,10H,3-6H2,1-2H3,(H,11,12).
What are the key properties of 3-(3-hydroxy-2-methylpentyl)sulfanylpropanoic acid?
3-(3-hydroxy-2-methylpentyl)sulfanylpropanoic acid has a molecular weight of 206.31 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-2-methylpentyl)sulfanylpropanoic acid is sourced from PubChem (CID 153445051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).