3-hydroxy-4-(3-methylbutan-2-ylsulfanyl)butanoic acid

C9H18O3S — CID 107746256

IUPAC3-hydroxy-4-(3-methylbutan-2-ylsulfanyl)butanoic acid
SMILESCC(C)C(C)SCC(O)CC(=O)O
InChIInChI=1S/C9H18O3S/c1-6(2)7(3)13-5-8(10)4-9(11)12/h6-8,10H,4-5H2,1-3H3,(H,11,12)
InChIKeyBJZLYICACHWKAI-UHFFFAOYSA-N
MW206.31 g/mol
LogP1.60
Rot. Bonds6

About 3-hydroxy-4-(3-methylbutan-2-ylsulfanyl)butanoic acid

3-hydroxy-4-(3-methylbutan-2-ylsulfanyl)butanoic acid (PubChem CID 107746256) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is 3-hydroxy-4-(3-methylbutan-2-ylsulfanyl)butanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-(3-methylbutan-2-ylsulfanyl)butanoic acid
PubChem CID107746256
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC Name3-hydroxy-4-(3-methylbutan-2-ylsulfanyl)butanoic acid
SMILESCC(C)C(C)SCC(O)CC(=O)O
InChIInChI=1S/C9H18O3S/c1-6(2)7(3)13-5-8(10)4-9(11)12/h6-8,10H,4-5H2,1-3H3,(H,11,12)
InChIKeyBJZLYICACHWKAI-UHFFFAOYSA-N
XLogP1.60
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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

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Related Compounds

3-hydroxy-4-methylsulfanylbutanoic acid
CID 82771148
3-hydroxy-4-(1-methylsulfanylpropan-2-ylamino)butanoic acid
CID 103266131
3-hydroxy-4-(2-methoxyethylsulfanyl)butanoic acid
CID 82775924
3-hydroxypentanoic acid;methanol
CID 174973747
4-(2-aminoethylsulfanyl)-3-hydroxybutanoic acid
CID 82777991
(3S)-3-hydroxy-4-(propan-2-ylamino)butanoic acid
CID 134164837
(3R)-4-(18F)fluoro-3-hydroxybutanoic acid
CID 172854074
CID 90459779
CID 90459779
2-(2-hydroxypropylsulfanyl)-3-methylbutanoic acid
CID 105354037
2-(1-hydroxyethylsulfanyl)butanedioic acid
CID 174718817
3-hydroxy-4-propan-2-yloxybutanoic acid
CID 65416827
3-hydroxyoctanoic acid
CID 159718411

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(3-methylbutan-2-ylsulfanyl)butanoic acid?
The IUPAC name of 3-hydroxy-4-(3-methylbutan-2-ylsulfanyl)butanoic acid (CID 107746256) is 3-hydroxy-4-(3-methylbutan-2-ylsulfanyl)butanoic acid.
What is the SMILES notation for 3-hydroxy-4-(3-methylbutan-2-ylsulfanyl)butanoic acid?
The canonical SMILES for 3-hydroxy-4-(3-methylbutan-2-ylsulfanyl)butanoic acid is CC(C)C(C)SCC(O)CC(=O)O.
What is the InChIKey of 3-hydroxy-4-(3-methylbutan-2-ylsulfanyl)butanoic acid?
The InChIKey is BJZLYICACHWKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S/c1-6(2)7(3)13-5-8(10)4-9(11)12/h6-8,10H,4-5H2,1-3H3,(H,11,12).
What are the key properties of 3-hydroxy-4-(3-methylbutan-2-ylsulfanyl)butanoic acid?
3-hydroxy-4-(3-methylbutan-2-ylsulfanyl)butanoic acid has a molecular weight of 206.31 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(3-methylbutan-2-ylsulfanyl)butanoic acid is sourced from PubChem (CID 107746256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).