4-methyl-2-(1-propylsulfanylethyl)pentanoic acid

C11H22O2S — CID 88642893

IUPAC4-methyl-2-(1-propylsulfanylethyl)pentanoic acid
SMILESCCCSC(C)C(CC(C)C)C(=O)O
InChIInChI=1S/C11H22O2S/c1-5-6-14-9(4)10(11(12)13)7-8(2)3/h8-10H,5-7H2,1-4H3,(H,12,13)
InChIKeyOLDNOCRUKHZRAL-UHFFFAOYSA-N
MW218.36 g/mol
LogP3.27
Rot. Bonds7

About 4-methyl-2-(1-propylsulfanylethyl)pentanoic acid

4-methyl-2-(1-propylsulfanylethyl)pentanoic acid (PubChem CID 88642893) has the molecular formula C11H22O2S and a molecular weight of 218.36 g/mol. Its IUPAC name is 4-methyl-2-(1-propylsulfanylethyl)pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-(1-propylsulfanylethyl)pentanoic acid
PubChem CID88642893
Molecular FormulaC11H22O2S
Molecular Weight218.36 g/mol
Exact Mass218.13
IUPAC Name4-methyl-2-(1-propylsulfanylethyl)pentanoic acid
SMILESCCCSC(C)C(CC(C)C)C(=O)O
InChIInChI=1S/C11H22O2S/c1-5-6-14-9(4)10(11(12)13)7-8(2)3/h8-10H,5-7H2,1-4H3,(H,12,13)
InChIKeyOLDNOCRUKHZRAL-UHFFFAOYSA-N
XLogP3.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.36
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(1-propylsulfanylethyl)pentanoic acid?
The IUPAC name of 4-methyl-2-(1-propylsulfanylethyl)pentanoic acid (CID 88642893) is 4-methyl-2-(1-propylsulfanylethyl)pentanoic acid.
What is the SMILES notation for 4-methyl-2-(1-propylsulfanylethyl)pentanoic acid?
The canonical SMILES for 4-methyl-2-(1-propylsulfanylethyl)pentanoic acid is CCCSC(C)C(CC(C)C)C(=O)O.
What is the InChIKey of 4-methyl-2-(1-propylsulfanylethyl)pentanoic acid?
The InChIKey is OLDNOCRUKHZRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2S/c1-5-6-14-9(4)10(11(12)13)7-8(2)3/h8-10H,5-7H2,1-4H3,(H,12,13).
What are the key properties of 4-methyl-2-(1-propylsulfanylethyl)pentanoic acid?
4-methyl-2-(1-propylsulfanylethyl)pentanoic acid has a molecular weight of 218.36 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(1-propylsulfanylethyl)pentanoic acid is sourced from PubChem (CID 88642893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).