(8-ethyl-1,4,6,9-tetrathiaspiro[4.4]nonan-3-yl)methyl 2-methylprop-2-enoate

C12H18O2S4 — CID 150886977

IUPAC(8-ethyl-1,4,6,9-tetrathiaspiro[4.4]nonan-3-yl)methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CSC2(SCC(CC)S2)S1
InChIInChI=1S/C12H18O2S4/c1-4-9-6-15-12(17-9)16-7-10(18-12)5-14-11(13)8(2)3/h9-10H,2,4-7H2,1,3H3
InChIKeyKXFINLKKXHWPDW-UHFFFAOYSA-N
MW322.54 g/mol
LogP3.82
Rot. Bonds4

About (8-ethyl-1,4,6,9-tetrathiaspiro[4.4]nonan-3-yl)methyl 2-methylprop-2-enoate

(8-ethyl-1,4,6,9-tetrathiaspiro[4.4]nonan-3-yl)methyl 2-methylprop-2-enoate (PubChem CID 150886977) has the molecular formula C12H18O2S4 and a molecular weight of 322.54 g/mol. Its IUPAC name is (8-ethyl-1,4,6,9-tetrathiaspiro[4.4]nonan-3-yl)methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name(8-ethyl-1,4,6,9-tetrathiaspiro[4.4]nonan-3-yl)methyl 2-methylprop-2-enoate
PubChem CID150886977
Molecular FormulaC12H18O2S4
Molecular Weight322.54 g/mol
Exact Mass322.02
IUPAC Name(8-ethyl-1,4,6,9-tetrathiaspiro[4.4]nonan-3-yl)methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CSC2(SCC(CC)S2)S1
InChIInChI=1S/C12H18O2S4/c1-4-9-6-15-12(17-9)16-7-10(18-12)5-14-11(13)8(2)3/h9-10H,2,4-7H2,1,3H3
InChIKeyKXFINLKKXHWPDW-UHFFFAOYSA-N
XLogP3.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.54
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(8-methyl-1,4,6,9-tetrathiaspiro[4.4]nonan-3-yl)methyl 2-methylprop-2-enoate
CID 153325945
[2-[3-[4-(2-methylprop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]propyl]-1,3-dithiolan-4-yl]methyl 2-methylprop-2-enoate
CID 22602313
[(2R)-oxiran-2-yl]methyl 2-methylprop-2-enoate
CID 904806
methane;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87151920
formaldehyde;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 159353031
oxiran-2-ylmethyl 2-methylprop-2-enoate;oxosilane
CID 174970981
[2-(2-methylprop-2-enoyloxymethyl)cyclohexyl]methyl 2-methylprop-2-enoate
CID 18956888
(4-methyl-1,3-dithiolan-2-yl)methyl 2-methylprop-2-enoate
CID 20591145
thian-4-ylmethyl 2-methylprop-2-enoate
CID 163835794
(3-hydroxy-3-methylcyclobutyl)methyl 2-methylprop-2-enoate
CID 156781576
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
ethyl 2-methylprop-2-enoate
CID 130475774

Frequently Asked Questions

What is the IUPAC name of (8-ethyl-1,4,6,9-tetrathiaspiro[4.4]nonan-3-yl)methyl 2-methylprop-2-enoate?
The IUPAC name of (8-ethyl-1,4,6,9-tetrathiaspiro[4.4]nonan-3-yl)methyl 2-methylprop-2-enoate (CID 150886977) is (8-ethyl-1,4,6,9-tetrathiaspiro[4.4]nonan-3-yl)methyl 2-methylprop-2-enoate.
What is the SMILES notation for (8-ethyl-1,4,6,9-tetrathiaspiro[4.4]nonan-3-yl)methyl 2-methylprop-2-enoate?
The canonical SMILES for (8-ethyl-1,4,6,9-tetrathiaspiro[4.4]nonan-3-yl)methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC1CSC2(SCC(CC)S2)S1.
What is the InChIKey of (8-ethyl-1,4,6,9-tetrathiaspiro[4.4]nonan-3-yl)methyl 2-methylprop-2-enoate?
The InChIKey is KXFINLKKXHWPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S4/c1-4-9-6-15-12(17-9)16-7-10(18-12)5-14-11(13)8(2)3/h9-10H,2,4-7H2,1,3H3.
What are the key properties of (8-ethyl-1,4,6,9-tetrathiaspiro[4.4]nonan-3-yl)methyl 2-methylprop-2-enoate?
(8-ethyl-1,4,6,9-tetrathiaspiro[4.4]nonan-3-yl)methyl 2-methylprop-2-enoate has a molecular weight of 322.54 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8-ethyl-1,4,6,9-tetrathiaspiro[4.4]nonan-3-yl)methyl 2-methylprop-2-enoate is sourced from PubChem (CID 150886977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).