3-(1-methylcyclopropyl)propanoic acid;3-(1-methylcyclopropyl)propanoyl chloride;thionyl dichloride

C14H23Cl3O4S — CID 158676118

IUPAC3-(1-methylcyclopropyl)propanoic acid;3-(1-methylcyclopropyl)propanoyl chloride;thionyl dichloride
SMILESCC1(CCC(=O)Cl)CC1.CC1(CCC(=O)O)CC1.O=S(Cl)Cl
InChIInChI=1S/C7H11ClO.C7H12O2.Cl2OS/c2*1-7(4-5-7)3-2-6(8)9;1-4(2)3/h2-5H2,1H3;2-5H2,1H3,(H,8,9);
InChIKeyIENUGRXBFJLURX-UHFFFAOYSA-N
MW393.76 g/mol
LogP5.03
Rot. Bonds6

About 3-(1-methylcyclopropyl)propanoic acid;3-(1-methylcyclopropyl)propanoyl chloride;thionyl dichloride

3-(1-methylcyclopropyl)propanoic acid;3-(1-methylcyclopropyl)propanoyl chloride;thionyl dichloride (PubChem CID 158676118) has the molecular formula C14H23Cl3O4S and a molecular weight of 393.76 g/mol. Its IUPAC name is 3-(1-methylcyclopropyl)propanoic acid;3-(1-methylcyclopropyl)propanoyl chloride;thionyl dichloride.

Molecular Properties

Compound Name3-(1-methylcyclopropyl)propanoic acid;3-(1-methylcyclopropyl)propanoyl chloride;thionyl dichloride
PubChem CID158676118
Molecular FormulaC14H23Cl3O4S
Molecular Weight393.76 g/mol
Exact Mass392.04
IUPAC Name3-(1-methylcyclopropyl)propanoic acid;3-(1-methylcyclopropyl)propanoyl chloride;thionyl dichloride
SMILESCC1(CCC(=O)Cl)CC1.CC1(CCC(=O)O)CC1.O=S(Cl)Cl
InChIInChI=1S/C7H11ClO.C7H12O2.Cl2OS/c2*1-7(4-5-7)3-2-6(8)9;1-4(2)3/h2-5H2,1H3;2-5H2,1H3,(H,8,9);
InChIKeyIENUGRXBFJLURX-UHFFFAOYSA-N
XLogP5.03
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.76
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylcyclopropyl)propanoic acid;3-(1-methylcyclopropyl)propanoyl chloride;thionyl dichloride?
The IUPAC name of 3-(1-methylcyclopropyl)propanoic acid;3-(1-methylcyclopropyl)propanoyl chloride;thionyl dichloride (CID 158676118) is 3-(1-methylcyclopropyl)propanoic acid;3-(1-methylcyclopropyl)propanoyl chloride;thionyl dichloride.
What is the SMILES notation for 3-(1-methylcyclopropyl)propanoic acid;3-(1-methylcyclopropyl)propanoyl chloride;thionyl dichloride?
The canonical SMILES for 3-(1-methylcyclopropyl)propanoic acid;3-(1-methylcyclopropyl)propanoyl chloride;thionyl dichloride is CC1(CCC(=O)Cl)CC1.CC1(CCC(=O)O)CC1.O=S(Cl)Cl.
What is the InChIKey of 3-(1-methylcyclopropyl)propanoic acid;3-(1-methylcyclopropyl)propanoyl chloride;thionyl dichloride?
The InChIKey is IENUGRXBFJLURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClO.C7H12O2.Cl2OS/c2*1-7(4-5-7)3-2-6(8)9;1-4(2)3/h2-5H2,1H3;2-5H2,1H3,(H,8,9);.
What are the key properties of 3-(1-methylcyclopropyl)propanoic acid;3-(1-methylcyclopropyl)propanoyl chloride;thionyl dichloride?
3-(1-methylcyclopropyl)propanoic acid;3-(1-methylcyclopropyl)propanoyl chloride;thionyl dichloride has a molecular weight of 393.76 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylcyclopropyl)propanoic acid;3-(1-methylcyclopropyl)propanoyl chloride;thionyl dichloride is sourced from PubChem (CID 158676118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).