1,4-dithiaspiro[4.4]nonan-9-ylmethyl prop-2-enoate

C11H16O2S2 — CID 102477095

IUPAC1,4-dithiaspiro[4.4]nonan-9-ylmethyl prop-2-enoate
SMILESC=CC(=O)OCC1CCCC12SCCS2
InChIInChI=1S/C11H16O2S2/c1-2-10(12)13-8-9-4-3-5-11(9)14-6-7-15-11/h2,9H,1,3-8H2
InChIKeyHRFBDSOXBZZAKQ-UHFFFAOYSA-N
MW244.38 g/mol
LogP2.69
Rot. Bonds3

About 1,4-dithiaspiro[4.4]nonan-9-ylmethyl prop-2-enoate

1,4-dithiaspiro[4.4]nonan-9-ylmethyl prop-2-enoate (PubChem CID 102477095) has the molecular formula C11H16O2S2 and a molecular weight of 244.38 g/mol. Its IUPAC name is 1,4-dithiaspiro[4.4]nonan-9-ylmethyl prop-2-enoate.

Molecular Properties

Compound Name1,4-dithiaspiro[4.4]nonan-9-ylmethyl prop-2-enoate
PubChem CID102477095
Molecular FormulaC11H16O2S2
Molecular Weight244.38 g/mol
Exact Mass244.06
IUPAC Name1,4-dithiaspiro[4.4]nonan-9-ylmethyl prop-2-enoate
SMILESC=CC(=O)OCC1CCCC12SCCS2
InChIInChI=1S/C11H16O2S2/c1-2-10(12)13-8-9-4-3-5-11(9)14-6-7-15-11/h2,9H,1,3-8H2
InChIKeyHRFBDSOXBZZAKQ-UHFFFAOYSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,2-difluorooxetan-3-yl)methyl prop-2-enoate
CID 122420839
[2-hydroxy-1,3,3-tris(prop-2-enoyloxymethyl)cyclohexyl]methyl prop-2-enoate
CID 68606821
oxetan-2-ylmethyl prop-2-enoate
CID 23067256
[(2R)-oxolan-2-yl]methyl prop-2-enoate
CID 736022
[(1S,2R,6S,7R,8R,9S)-9-(prop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl prop-2-enoate
CID 129490885
[(1S,2R,6R,7R,8R,9S)-9-(prop-2-enoyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl prop-2-enoate
CID 129490884
ethene;oxolan-2-ylmethyl prop-2-enoate
CID 70419708
(1,3-diaminocyclohexyl) prop-2-enoate
CID 174584266
[1,2,2-tris(hydroxymethyl)cyclodecyl]methyl prop-2-enoate
CID 118386791
oxiran-2-ylmethyl prop-2-enoate;sulfane
CID 174424436
(1-tert-butyl-2,5-dihydroxycyclopentyl)methyl prop-2-enoate
CID 141037725
(3-prop-2-enoyloxyoxan-2-yl)methyl prop-2-enoate
CID 137428547

Frequently Asked Questions

What is the IUPAC name of 1,4-dithiaspiro[4.4]nonan-9-ylmethyl prop-2-enoate?
The IUPAC name of 1,4-dithiaspiro[4.4]nonan-9-ylmethyl prop-2-enoate (CID 102477095) is 1,4-dithiaspiro[4.4]nonan-9-ylmethyl prop-2-enoate.
What is the SMILES notation for 1,4-dithiaspiro[4.4]nonan-9-ylmethyl prop-2-enoate?
The canonical SMILES for 1,4-dithiaspiro[4.4]nonan-9-ylmethyl prop-2-enoate is C=CC(=O)OCC1CCCC12SCCS2.
What is the InChIKey of 1,4-dithiaspiro[4.4]nonan-9-ylmethyl prop-2-enoate?
The InChIKey is HRFBDSOXBZZAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2S2/c1-2-10(12)13-8-9-4-3-5-11(9)14-6-7-15-11/h2,9H,1,3-8H2.
What are the key properties of 1,4-dithiaspiro[4.4]nonan-9-ylmethyl prop-2-enoate?
1,4-dithiaspiro[4.4]nonan-9-ylmethyl prop-2-enoate has a molecular weight of 244.38 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dithiaspiro[4.4]nonan-9-ylmethyl prop-2-enoate is sourced from PubChem (CID 102477095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).