2-[3-(chloromethyl)-3-ethyl-1,4-dithiaspiro[4.4]nonan-8-yl]acetic acid

C12H19ClO2S2 — CID 88629463

IUPAC2-[3-(chloromethyl)-3-ethyl-1,4-dithiaspiro[4.4]nonan-8-yl]acetic acid
SMILESCCC1(CCl)CSC2(CCC(CC(=O)O)C2)S1
InChIInChI=1S/C12H19ClO2S2/c1-2-11(7-13)8-16-12(17-11)4-3-9(6-12)5-10(14)15/h9H,2-8H2,1H3,(H,14,15)
InChIKeyKPJDHQAVOGOIOQ-UHFFFAOYSA-N
MW294.87 g/mol
LogP3.83
Rot. Bonds4

About 2-[3-(chloromethyl)-3-ethyl-1,4-dithiaspiro[4.4]nonan-8-yl]acetic acid

2-[3-(chloromethyl)-3-ethyl-1,4-dithiaspiro[4.4]nonan-8-yl]acetic acid (PubChem CID 88629463) has the molecular formula C12H19ClO2S2 and a molecular weight of 294.87 g/mol. Its IUPAC name is 2-[3-(chloromethyl)-3-ethyl-1,4-dithiaspiro[4.4]nonan-8-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(chloromethyl)-3-ethyl-1,4-dithiaspiro[4.4]nonan-8-yl]acetic acid
PubChem CID88629463
Molecular FormulaC12H19ClO2S2
Molecular Weight294.87 g/mol
Exact Mass294.05
IUPAC Name2-[3-(chloromethyl)-3-ethyl-1,4-dithiaspiro[4.4]nonan-8-yl]acetic acid
SMILESCCC1(CCl)CSC2(CCC(CC(=O)O)C2)S1
InChIInChI=1S/C12H19ClO2S2/c1-2-11(7-13)8-16-12(17-11)4-3-9(6-12)5-10(14)15/h9H,2-8H2,1H3,(H,14,15)
InChIKeyKPJDHQAVOGOIOQ-UHFFFAOYSA-N
XLogP3.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.87
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(chloromethyl)-3-ethyl-1,4-dithiaspiro[4.4]nonan-8-yl]acetic acid?
The IUPAC name of 2-[3-(chloromethyl)-3-ethyl-1,4-dithiaspiro[4.4]nonan-8-yl]acetic acid (CID 88629463) is 2-[3-(chloromethyl)-3-ethyl-1,4-dithiaspiro[4.4]nonan-8-yl]acetic acid.
What is the SMILES notation for 2-[3-(chloromethyl)-3-ethyl-1,4-dithiaspiro[4.4]nonan-8-yl]acetic acid?
The canonical SMILES for 2-[3-(chloromethyl)-3-ethyl-1,4-dithiaspiro[4.4]nonan-8-yl]acetic acid is CCC1(CCl)CSC2(CCC(CC(=O)O)C2)S1.
What is the InChIKey of 2-[3-(chloromethyl)-3-ethyl-1,4-dithiaspiro[4.4]nonan-8-yl]acetic acid?
The InChIKey is KPJDHQAVOGOIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClO2S2/c1-2-11(7-13)8-16-12(17-11)4-3-9(6-12)5-10(14)15/h9H,2-8H2,1H3,(H,14,15).
What are the key properties of 2-[3-(chloromethyl)-3-ethyl-1,4-dithiaspiro[4.4]nonan-8-yl]acetic acid?
2-[3-(chloromethyl)-3-ethyl-1,4-dithiaspiro[4.4]nonan-8-yl]acetic acid has a molecular weight of 294.87 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(chloromethyl)-3-ethyl-1,4-dithiaspiro[4.4]nonan-8-yl]acetic acid is sourced from PubChem (CID 88629463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).