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

C12H19ClO2S2 — CID 19849019

IUPACethyl 2-[3-(chloromethyl)-1,4-dithiaspiro[4.4]nonan-8-yl]acetate
SMILESCCOC(=O)CC1CCC2(C1)SCC(CCl)S2
InChIInChI=1S/C12H19ClO2S2/c1-2-15-11(14)5-9-3-4-12(6-9)16-8-10(7-13)17-12/h9-10H,2-8H2,1H3
InChIKeyBEHBHGQJLZFZCM-UHFFFAOYSA-N
MW294.87 g/mol
LogP3.52
Rot. Bonds4

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

ethyl 2-[3-(chloromethyl)-1,4-dithiaspiro[4.4]nonan-8-yl]acetate (PubChem CID 19849019) has the molecular formula C12H19ClO2S2 and a molecular weight of 294.87 g/mol. Its IUPAC name is ethyl 2-[3-(chloromethyl)-1,4-dithiaspiro[4.4]nonan-8-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(chloromethyl)-1,4-dithiaspiro[4.4]nonan-8-yl]acetate
PubChem CID19849019
Molecular FormulaC12H19ClO2S2
Molecular Weight294.87 g/mol
Exact Mass294.05
IUPAC Nameethyl 2-[3-(chloromethyl)-1,4-dithiaspiro[4.4]nonan-8-yl]acetate
SMILESCCOC(=O)CC1CCC2(C1)SCC(CCl)S2
InChIInChI=1S/C12H19ClO2S2/c1-2-15-11(14)5-9-3-4-12(6-9)16-8-10(7-13)17-12/h9-10H,2-8H2,1H3
InChIKeyBEHBHGQJLZFZCM-UHFFFAOYSA-N
XLogP3.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.87
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl 2-[3-(chloromethyl)-1,4-dithiaspiro[4.4]nonan-8-yl]acetate?
The IUPAC name of ethyl 2-[3-(chloromethyl)-1,4-dithiaspiro[4.4]nonan-8-yl]acetate (CID 19849019) is ethyl 2-[3-(chloromethyl)-1,4-dithiaspiro[4.4]nonan-8-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(chloromethyl)-1,4-dithiaspiro[4.4]nonan-8-yl]acetate?
The canonical SMILES for ethyl 2-[3-(chloromethyl)-1,4-dithiaspiro[4.4]nonan-8-yl]acetate is CCOC(=O)CC1CCC2(C1)SCC(CCl)S2.
What is the InChIKey of ethyl 2-[3-(chloromethyl)-1,4-dithiaspiro[4.4]nonan-8-yl]acetate?
The InChIKey is BEHBHGQJLZFZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClO2S2/c1-2-15-11(14)5-9-3-4-12(6-9)16-8-10(7-13)17-12/h9-10H,2-8H2,1H3.
What are the key properties of ethyl 2-[3-(chloromethyl)-1,4-dithiaspiro[4.4]nonan-8-yl]acetate?
ethyl 2-[3-(chloromethyl)-1,4-dithiaspiro[4.4]nonan-8-yl]acetate has a molecular weight of 294.87 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(chloromethyl)-1,4-dithiaspiro[4.4]nonan-8-yl]acetate is sourced from PubChem (CID 19849019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).