5-(2-methylpropylsulfinyl)pentanoic acid

C9H18O3S — CID 61304363

IUPAC5-(2-methylpropylsulfinyl)pentanoic acid
SMILESCC(C)CS(=O)CCCCC(=O)O
InChIInChI=1S/C9H18O3S/c1-8(2)7-13(12)6-4-3-5-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
InChIKeyFMQMKQOPIUTJMM-UHFFFAOYSA-N
MW206.31 g/mol
LogP1.65
Rot. Bonds7

About 5-(2-methylpropylsulfinyl)pentanoic acid

5-(2-methylpropylsulfinyl)pentanoic acid (PubChem CID 61304363) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is 5-(2-methylpropylsulfinyl)pentanoic acid.

Molecular Properties

Compound Name5-(2-methylpropylsulfinyl)pentanoic acid
PubChem CID61304363
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC Name5-(2-methylpropylsulfinyl)pentanoic acid
SMILESCC(C)CS(=O)CCCCC(=O)O
InChIInChI=1S/C9H18O3S/c1-8(2)7-13(12)6-4-3-5-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
InChIKeyFMQMKQOPIUTJMM-UHFFFAOYSA-N
XLogP1.65
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methylbutylsulfinyl)butanoic acid
CID 107753321
ethane-1,1-diol;hexanedioic acid
CID 160553867
4-[2-(3-methylbutoxy)-2-oxoethyl]sulfinylbutanoic acid
CID 123123218
λ2-plumbane;6-methylheptanoic acid
CID 175289081
gadolinium;tris(6-methylheptanoic acid)
CID 176895771
16-methylheptadecanoic acid
CID 87200881
6-methylheptanoic acid;vanadium
CID 174623955
sodium;hydride;6-methylheptanoic acid
CID 174475906
azane;16-methylheptadecanoic acid
CID 161380406
8-methylnonanoic acid;zinc
CID 175431403
copper;6-methylheptanoic acid;7-methyloctanoic acid
CID 170842842
iron;6-methylheptanoic acid;7-methyloctanoic acid
CID 56844011

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropylsulfinyl)pentanoic acid?
The IUPAC name of 5-(2-methylpropylsulfinyl)pentanoic acid (CID 61304363) is 5-(2-methylpropylsulfinyl)pentanoic acid.
What is the SMILES notation for 5-(2-methylpropylsulfinyl)pentanoic acid?
The canonical SMILES for 5-(2-methylpropylsulfinyl)pentanoic acid is CC(C)CS(=O)CCCCC(=O)O.
What is the InChIKey of 5-(2-methylpropylsulfinyl)pentanoic acid?
The InChIKey is FMQMKQOPIUTJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S/c1-8(2)7-13(12)6-4-3-5-9(10)11/h8H,3-7H2,1-2H3,(H,10,11).
What are the key properties of 5-(2-methylpropylsulfinyl)pentanoic acid?
5-(2-methylpropylsulfinyl)pentanoic acid has a molecular weight of 206.31 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropylsulfinyl)pentanoic acid is sourced from PubChem (CID 61304363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).