ethyl 2-[3-(chloromethyl)-1,4-dithiaspiro[4.5]decan-7-yl]acetate

C13H21ClO2S2 — CID 19849015

IUPACethyl 2-[3-(chloromethyl)-1,4-dithiaspiro[4.5]decan-7-yl]acetate
SMILESCCOC(=O)CC1CCCC2(C1)SCC(CCl)S2
InChIInChI=1S/C13H21ClO2S2/c1-2-16-12(15)6-10-4-3-5-13(7-10)17-9-11(8-14)18-13/h10-11H,2-9H2,1H3
InChIKeySQIJVSGNXRDOIT-UHFFFAOYSA-N
MW308.90 g/mol
LogP3.91
Rot. Bonds4

About ethyl 2-[3-(chloromethyl)-1,4-dithiaspiro[4.5]decan-7-yl]acetate

ethyl 2-[3-(chloromethyl)-1,4-dithiaspiro[4.5]decan-7-yl]acetate (PubChem CID 19849015) has the molecular formula C13H21ClO2S2 and a molecular weight of 308.90 g/mol. Its IUPAC name is ethyl 2-[3-(chloromethyl)-1,4-dithiaspiro[4.5]decan-7-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(chloromethyl)-1,4-dithiaspiro[4.5]decan-7-yl]acetate
PubChem CID19849015
Molecular FormulaC13H21ClO2S2
Molecular Weight308.90 g/mol
Exact Mass308.07
IUPAC Nameethyl 2-[3-(chloromethyl)-1,4-dithiaspiro[4.5]decan-7-yl]acetate
SMILESCCOC(=O)CC1CCCC2(C1)SCC(CCl)S2
InChIInChI=1S/C13H21ClO2S2/c1-2-16-12(15)6-10-4-3-5-13(7-10)17-9-11(8-14)18-13/h10-11H,2-9H2,1H3
InChIKeySQIJVSGNXRDOIT-UHFFFAOYSA-N
XLogP3.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.90
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,4-Dithiaspiro[4.5]decane-6-acetic acid, ethyl ester
CID 11253992
Ethyl 1,4-dithiaspiro[4.5]decane-8-carboxylate
CID 10562396
Ethyl 2-[(acetylthio)methyl]-1,4-dithiaspiro[4.5]decane-7-acetate
CID 19849016
Ethyl 2-(chloromethyl)-1,4-dithiaspiro[4.4]nonane-7-acetate
CID 19849019
Ethyl 2-[3-(sulfanylmethyl)-1,4-dithiaspiro[4.5]decan-7-yl]acetate
CID 19849027
Ethyl 2-(hydroxymethyl)-1,4-dithiaspiro[4.5]decane-7-acetate
CID 19849046
2-[3-(Chloromethyl)-3-ethyl-1,4-dithiaspiro[4.5]decan-7-yl]acetic acid
CID 88474345
Ethyl 3-(1,4-dithiaspiro[4.5]decan-6-yl)propanoate
CID 86212710
Ethyl 2-chloro-6-ethyl-2,3,3a,5,6,6a-hexahydrothieno[3,2-b]thiophene-5-carboxylate
CID 178870025

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(chloromethyl)-1,4-dithiaspiro[4.5]decan-7-yl]acetate?
The IUPAC name of ethyl 2-[3-(chloromethyl)-1,4-dithiaspiro[4.5]decan-7-yl]acetate (CID 19849015) is ethyl 2-[3-(chloromethyl)-1,4-dithiaspiro[4.5]decan-7-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(chloromethyl)-1,4-dithiaspiro[4.5]decan-7-yl]acetate?
The canonical SMILES for ethyl 2-[3-(chloromethyl)-1,4-dithiaspiro[4.5]decan-7-yl]acetate is CCOC(=O)CC1CCCC2(C1)SCC(CCl)S2.
What is the InChIKey of ethyl 2-[3-(chloromethyl)-1,4-dithiaspiro[4.5]decan-7-yl]acetate?
The InChIKey is SQIJVSGNXRDOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClO2S2/c1-2-16-12(15)6-10-4-3-5-13(7-10)17-9-11(8-14)18-13/h10-11H,2-9H2,1H3.
What are the key properties of ethyl 2-[3-(chloromethyl)-1,4-dithiaspiro[4.5]decan-7-yl]acetate?
ethyl 2-[3-(chloromethyl)-1,4-dithiaspiro[4.5]decan-7-yl]acetate has a molecular weight of 308.90 g/mol, XLogP of 3.91, 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[4.5]decan-7-yl]acetate is sourced from PubChem (CID 19849015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).