5-ethylsulfanyl-3-hydroxy-2,2-dimethylpentanoic acid

C9H18O3S — CID 116505042

IUPAC5-ethylsulfanyl-3-hydroxy-2,2-dimethylpentanoic acid
SMILESCCSCCC(O)C(C)(C)C(=O)O
InChIInChI=1S/C9H18O3S/c1-4-13-6-5-7(10)9(2,3)8(11)12/h7,10H,4-6H2,1-3H3,(H,11,12)
InChIKeyRPJWFYUAVFAPDG-UHFFFAOYSA-N
MW206.31 g/mol
LogP1.60
Rot. Bonds6

About 5-ethylsulfanyl-3-hydroxy-2,2-dimethylpentanoic acid

5-ethylsulfanyl-3-hydroxy-2,2-dimethylpentanoic acid (PubChem CID 116505042) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is 5-ethylsulfanyl-3-hydroxy-2,2-dimethylpentanoic acid.

Molecular Properties

Compound Name5-ethylsulfanyl-3-hydroxy-2,2-dimethylpentanoic acid
PubChem CID116505042
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC Name5-ethylsulfanyl-3-hydroxy-2,2-dimethylpentanoic acid
SMILESCCSCCC(O)C(C)(C)C(=O)O
InChIInChI=1S/C9H18O3S/c1-4-13-6-5-7(10)9(2,3)8(11)12/h7,10H,4-6H2,1-3H3,(H,11,12)
InChIKeyRPJWFYUAVFAPDG-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

Computed Properties (RDKit)

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

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Related Compounds

S-ethyl (2R,3S)-3-hydroxy-2,4,4-trimethylpentanethioate
CID 134931362
S-ethyl (2S,3S)-3-hydroxy-2,4,4-trimethylpentanethioate
CID 134992689
(2S,3R)-3-hydroxy-2-methyl-2-prop-2-enylsulfanylpentanoic acid
CID 135057044
methyl (2S,3R)-2-ethylsulfanyl-2-fluoro-3-hydroxy-4-methylpentanoate
CID 21673942
methyl (2S,3S)-2-ethylsulfanyl-2-fluoro-3-hydroxy-4-methylpentanoate
CID 21673943
methyl (2R)-2-ethylsulfanyl-2-fluoro-3-hydroxy-4-methylpentanoate
CID 102533426
methyl (3R,5R)-5-acetylsulfanyl-3-hydroxy-2,2-dimethylhexanoate
CID 15680387
methyl (3R,4S)-5-butylsulfanyl-3-hydroxy-2,2,4-trimethylpentanoate
CID 15680391
methyl (3S,5R)-5-butylsulfanyl-3-hydroxy-2,2-dimethylhexanoate
CID 101624920
methyl (3S,5R)-5-acetylsulfanyl-3-hydroxy-2,2-dimethylhexanoate
CID 101624924
methyl (3S,4S)-5-butylsulfanyl-3-hydroxy-2,2,4-trimethylpentanoate
CID 101624925
5-(5-Hydroxy-4,4-dimethylpentyl)sulfanyl-2,2-dimethylpentanoic acid
CID 9965412

Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfanyl-3-hydroxy-2,2-dimethylpentanoic acid?
The IUPAC name of 5-ethylsulfanyl-3-hydroxy-2,2-dimethylpentanoic acid (CID 116505042) is 5-ethylsulfanyl-3-hydroxy-2,2-dimethylpentanoic acid.
What is the SMILES notation for 5-ethylsulfanyl-3-hydroxy-2,2-dimethylpentanoic acid?
The canonical SMILES for 5-ethylsulfanyl-3-hydroxy-2,2-dimethylpentanoic acid is CCSCCC(O)C(C)(C)C(=O)O.
What is the InChIKey of 5-ethylsulfanyl-3-hydroxy-2,2-dimethylpentanoic acid?
The InChIKey is RPJWFYUAVFAPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S/c1-4-13-6-5-7(10)9(2,3)8(11)12/h7,10H,4-6H2,1-3H3,(H,11,12).
What are the key properties of 5-ethylsulfanyl-3-hydroxy-2,2-dimethylpentanoic acid?
5-ethylsulfanyl-3-hydroxy-2,2-dimethylpentanoic 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 5-ethylsulfanyl-3-hydroxy-2,2-dimethylpentanoic acid is sourced from PubChem (CID 116505042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).