2-(acetylsulfanylmethyl)-3-ethylpentanoic acid

C10H18O3S — CID 139677505

IUPAC2-(acetylsulfanylmethyl)-3-ethylpentanoic acid
SMILESCCC(CC)C(CSC(C)=O)C(=O)O
InChIInChI=1S/C10H18O3S/c1-4-8(5-2)9(10(12)13)6-14-7(3)11/h8-9H,4-6H2,1-3H3,(H,12,13)
InChIKeyWIVCUZTUKQWXJM-UHFFFAOYSA-N
MW218.32 g/mol
LogP2.40
Rot. Bonds6

About 2-(acetylsulfanylmethyl)-3-ethylpentanoic acid

2-(acetylsulfanylmethyl)-3-ethylpentanoic acid (PubChem CID 139677505) has the molecular formula C10H18O3S and a molecular weight of 218.32 g/mol. Its IUPAC name is 2-(acetylsulfanylmethyl)-3-ethylpentanoic acid.

Molecular Properties

Compound Name2-(acetylsulfanylmethyl)-3-ethylpentanoic acid
PubChem CID139677505
Molecular FormulaC10H18O3S
Molecular Weight218.32 g/mol
Exact Mass218.10
IUPAC Name2-(acetylsulfanylmethyl)-3-ethylpentanoic acid
SMILESCCC(CC)C(CSC(C)=O)C(=O)O
InChIInChI=1S/C10H18O3S/c1-4-8(5-2)9(10(12)13)6-14-7(3)11/h8-9H,4-6H2,1-3H3,(H,12,13)
InChIKeyWIVCUZTUKQWXJM-UHFFFAOYSA-N
XLogP2.40
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(acetylsulfanylmethyl)-3-ethylpentanoic acid?
The IUPAC name of 2-(acetylsulfanylmethyl)-3-ethylpentanoic acid (CID 139677505) is 2-(acetylsulfanylmethyl)-3-ethylpentanoic acid.
What is the SMILES notation for 2-(acetylsulfanylmethyl)-3-ethylpentanoic acid?
The canonical SMILES for 2-(acetylsulfanylmethyl)-3-ethylpentanoic acid is CCC(CC)C(CSC(C)=O)C(=O)O.
What is the InChIKey of 2-(acetylsulfanylmethyl)-3-ethylpentanoic acid?
The InChIKey is WIVCUZTUKQWXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3S/c1-4-8(5-2)9(10(12)13)6-14-7(3)11/h8-9H,4-6H2,1-3H3,(H,12,13).
What are the key properties of 2-(acetylsulfanylmethyl)-3-ethylpentanoic acid?
2-(acetylsulfanylmethyl)-3-ethylpentanoic acid has a molecular weight of 218.32 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(acetylsulfanylmethyl)-3-ethylpentanoic acid is sourced from PubChem (CID 139677505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).