3-hydroxy-6-methylsulfanyl-2-propan-2-ylhexanoic acid

C10H20O3S — CID 103090352

IUPAC3-hydroxy-6-methylsulfanyl-2-propan-2-ylhexanoic acid
SMILESCSCCCC(O)C(C(=O)O)C(C)C
InChIInChI=1S/C10H20O3S/c1-7(2)9(10(12)13)8(11)5-4-6-14-3/h7-9,11H,4-6H2,1-3H3,(H,12,13)
InChIKeyWUTZVZTUKTTXQA-UHFFFAOYSA-N
MW220.33 g/mol
LogP1.85
Rot. Bonds7

About 3-hydroxy-6-methylsulfanyl-2-propan-2-ylhexanoic acid

3-hydroxy-6-methylsulfanyl-2-propan-2-ylhexanoic acid (PubChem CID 103090352) has the molecular formula C10H20O3S and a molecular weight of 220.33 g/mol. Its IUPAC name is 3-hydroxy-6-methylsulfanyl-2-propan-2-ylhexanoic acid.

Molecular Properties

Compound Name3-hydroxy-6-methylsulfanyl-2-propan-2-ylhexanoic acid
PubChem CID103090352
Molecular FormulaC10H20O3S
Molecular Weight220.33 g/mol
Exact Mass220.11
IUPAC Name3-hydroxy-6-methylsulfanyl-2-propan-2-ylhexanoic acid
SMILESCSCCCC(O)C(C(=O)O)C(C)C
InChIInChI=1S/C10H20O3S/c1-7(2)9(10(12)13)8(11)5-4-6-14-3/h7-9,11H,4-6H2,1-3H3,(H,12,13)
InChIKeyWUTZVZTUKTTXQA-UHFFFAOYSA-N
XLogP1.85
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.33
LogP ≤ 51.85
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

2-(3-hydroxybutan-2-yloxy)-5-methylsulfanylpentanoic acid
CID 103377975
methyl 3-hydroxy-5-methylsulfanyl-2-propan-2-ylpentanoate
CID 62394214
3-hydroxy-2-propan-2-ylpentanoic acid
CID 62398643
2-hydroxy-4-methylsulfanylbutanoic acid;bis(nickel(2+))
CID 46207063
2-hydroxy-4-methylsulfanylbutanoic acid;manganese
CID 174627815
2-methoxy-5-methylsulfanylpentanoic acid
CID 103090629
7-methylsulfanyl-2-oxo-3-propan-2-ylheptanoic acid
CID 150207985
(2R,3S)-2,3-di(propan-2-yl)butanedioic acid
CID 95004211
2-(2-methylsulfanylethyl)propanedioic acid
CID 87755273
butanedioic acid;2-hydroxy-4-methylsulfanylbutanoic acid
CID 175175078
2-[formyl(methyl)amino]-5-methylsulfanylpentanoic acid
CID 103089381
(2S)-2-hydroxy-3-methylsulfanylpropanoic acid
CID 59794223

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-methylsulfanyl-2-propan-2-ylhexanoic acid?
The IUPAC name of 3-hydroxy-6-methylsulfanyl-2-propan-2-ylhexanoic acid (CID 103090352) is 3-hydroxy-6-methylsulfanyl-2-propan-2-ylhexanoic acid.
What is the SMILES notation for 3-hydroxy-6-methylsulfanyl-2-propan-2-ylhexanoic acid?
The canonical SMILES for 3-hydroxy-6-methylsulfanyl-2-propan-2-ylhexanoic acid is CSCCCC(O)C(C(=O)O)C(C)C.
What is the InChIKey of 3-hydroxy-6-methylsulfanyl-2-propan-2-ylhexanoic acid?
The InChIKey is WUTZVZTUKTTXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3S/c1-7(2)9(10(12)13)8(11)5-4-6-14-3/h7-9,11H,4-6H2,1-3H3,(H,12,13).
What are the key properties of 3-hydroxy-6-methylsulfanyl-2-propan-2-ylhexanoic acid?
3-hydroxy-6-methylsulfanyl-2-propan-2-ylhexanoic acid has a molecular weight of 220.33 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-methylsulfanyl-2-propan-2-ylhexanoic acid is sourced from PubChem (CID 103090352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).