2-methylsulfanyl-2-propylpentanoic acid

C9H18O2S — CID 61343115

IUPAC2-methylsulfanyl-2-propylpentanoic acid
SMILESCCCC(CCC)(SC)C(=O)O
InChIInChI=1S/C9H18O2S/c1-4-6-9(12-3,7-5-2)8(10)11/h4-7H2,1-3H3,(H,10,11)
InChIKeyUDTQTVFOALHVDU-UHFFFAOYSA-N
MW190.31 g/mol
LogP2.77
Rot. Bonds6

About 2-methylsulfanyl-2-propylpentanoic acid

2-methylsulfanyl-2-propylpentanoic acid (PubChem CID 61343115) has the molecular formula C9H18O2S and a molecular weight of 190.31 g/mol. Its IUPAC name is 2-methylsulfanyl-2-propylpentanoic acid.

Molecular Properties

Compound Name2-methylsulfanyl-2-propylpentanoic acid
PubChem CID61343115
Molecular FormulaC9H18O2S
Molecular Weight190.31 g/mol
Exact Mass190.10
IUPAC Name2-methylsulfanyl-2-propylpentanoic acid
SMILESCCCC(CCC)(SC)C(=O)O
InChIInChI=1S/C9H18O2S/c1-4-6-9(12-3,7-5-2)8(10)11/h4-7H2,1-3H3,(H,10,11)
InChIKeyUDTQTVFOALHVDU-UHFFFAOYSA-N
XLogP2.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-ethyl-2-methylsulfanylbutanoic acid
CID 61343113
2-methylsulfanylpropane-1,2,3-tricarboxylic acid
CID 20771442
2-(2-aminoethylsulfanyl)-2-propylpentanoic acid
CID 114988689
2-amino-2-methylsulfanylpentanoic acid
CID 175192194
magnesium;2,2-dipropylpropanedioic acid;hydride
CID 174967790
2-benzylidene-3-ethyl-3-methylsulfanyl-1-phenylhexan-1-one
CID 54253806
2,2,3,3-tetrachlorohexanoic acid
CID 101280297
2-hydroxy-2-iodopentanoic acid
CID 23071156
(2R)-2-ethyl-2-hydroxypentanoic acid
CID 10725485
2-ethyl-2-(2-methylpropylsulfanyl)butanoic acid
CID 61344207
3-oxo-2,2-dipropylpentanoic acid
CID 175535849
2-carbonobromidoyl-2-propylpentanoic acid
CID 21328881

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-2-propylpentanoic acid?
The IUPAC name of 2-methylsulfanyl-2-propylpentanoic acid (CID 61343115) is 2-methylsulfanyl-2-propylpentanoic acid.
What is the SMILES notation for 2-methylsulfanyl-2-propylpentanoic acid?
The canonical SMILES for 2-methylsulfanyl-2-propylpentanoic acid is CCCC(CCC)(SC)C(=O)O.
What is the InChIKey of 2-methylsulfanyl-2-propylpentanoic acid?
The InChIKey is UDTQTVFOALHVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2S/c1-4-6-9(12-3,7-5-2)8(10)11/h4-7H2,1-3H3,(H,10,11).
What are the key properties of 2-methylsulfanyl-2-propylpentanoic acid?
2-methylsulfanyl-2-propylpentanoic acid has a molecular weight of 190.31 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-2-propylpentanoic acid is sourced from PubChem (CID 61343115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).