4-(2-hydroxypropylsulfanyl)-2,4-dimethylpentanoic acid

C10H20O3S — CID 89025285

IUPAC4-(2-hydroxypropylsulfanyl)-2,4-dimethylpentanoic acid
SMILESCC(O)CSC(C)(C)CC(C)C(=O)O
InChIInChI=1S/C10H20O3S/c1-7(9(12)13)5-10(3,4)14-6-8(2)11/h7-8,11H,5-6H2,1-4H3,(H,12,13)
InChIKeyCQXSBLLQVSNZMQ-UHFFFAOYSA-N
MW220.33 g/mol
LogP1.99
Rot. Bonds6

About 4-(2-hydroxypropylsulfanyl)-2,4-dimethylpentanoic acid

4-(2-hydroxypropylsulfanyl)-2,4-dimethylpentanoic acid (PubChem CID 89025285) has the molecular formula C10H20O3S and a molecular weight of 220.33 g/mol. Its IUPAC name is 4-(2-hydroxypropylsulfanyl)-2,4-dimethylpentanoic acid.

Molecular Properties

Compound Name4-(2-hydroxypropylsulfanyl)-2,4-dimethylpentanoic acid
PubChem CID89025285
Molecular FormulaC10H20O3S
Molecular Weight220.33 g/mol
Exact Mass220.11
IUPAC Name4-(2-hydroxypropylsulfanyl)-2,4-dimethylpentanoic acid
SMILESCC(O)CSC(C)(C)CC(C)C(=O)O
InChIInChI=1S/C10H20O3S/c1-7(9(12)13)5-10(3,4)14-6-8(2)11/h7-8,11H,5-6H2,1-4H3,(H,12,13)
InChIKeyCQXSBLLQVSNZMQ-UHFFFAOYSA-N
XLogP1.99
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.33
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxypropylsulfanyl)-2,4-dimethylpentanoic acid?
The IUPAC name of 4-(2-hydroxypropylsulfanyl)-2,4-dimethylpentanoic acid (CID 89025285) is 4-(2-hydroxypropylsulfanyl)-2,4-dimethylpentanoic acid.
What is the SMILES notation for 4-(2-hydroxypropylsulfanyl)-2,4-dimethylpentanoic acid?
The canonical SMILES for 4-(2-hydroxypropylsulfanyl)-2,4-dimethylpentanoic acid is CC(O)CSC(C)(C)CC(C)C(=O)O.
What is the InChIKey of 4-(2-hydroxypropylsulfanyl)-2,4-dimethylpentanoic acid?
The InChIKey is CQXSBLLQVSNZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3S/c1-7(9(12)13)5-10(3,4)14-6-8(2)11/h7-8,11H,5-6H2,1-4H3,(H,12,13).
What are the key properties of 4-(2-hydroxypropylsulfanyl)-2,4-dimethylpentanoic acid?
4-(2-hydroxypropylsulfanyl)-2,4-dimethylpentanoic acid has a molecular weight of 220.33 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxypropylsulfanyl)-2,4-dimethylpentanoic acid is sourced from PubChem (CID 89025285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).