[(4S)-3,3-dimethyl-6,10-dithiaspiro[4.5]decan-4-yl] acetate

C12H20O2S2 — CID 11780259

IUPAC[(4S)-3,3-dimethyl-6,10-dithiaspiro[4.5]decan-4-yl] acetate
SMILESCC(=O)O[C@H]1C(C)(C)CCC12SCCCS2
InChIInChI=1S/C12H20O2S2/c1-9(13)14-10-11(2,3)5-6-12(10)15-7-4-8-16-12/h10H,4-8H2,1-3H3/t10-/m0/s1
InChIKeyBBBYEPHIHPLEEW-JTQLQIEISA-N
MW260.42 g/mol
LogP3.30
Rot. Bonds1

About [(4S)-3,3-dimethyl-6,10-dithiaspiro[4.5]decan-4-yl] acetate

[(4S)-3,3-dimethyl-6,10-dithiaspiro[4.5]decan-4-yl] acetate (PubChem CID 11780259) has the molecular formula C12H20O2S2 and a molecular weight of 260.42 g/mol. Its IUPAC name is [(4S)-3,3-dimethyl-6,10-dithiaspiro[4.5]decan-4-yl] acetate.

Molecular Properties

Compound Name[(4S)-3,3-dimethyl-6,10-dithiaspiro[4.5]decan-4-yl] acetate
PubChem CID11780259
Molecular FormulaC12H20O2S2
Molecular Weight260.42 g/mol
Exact Mass260.09
IUPAC Name[(4S)-3,3-dimethyl-6,10-dithiaspiro[4.5]decan-4-yl] acetate
SMILESCC(=O)O[C@H]1C(C)(C)CCC12SCCCS2
InChIInChI=1S/C12H20O2S2/c1-9(13)14-10-11(2,3)5-6-12(10)15-7-4-8-16-12/h10H,4-8H2,1-3H3/t10-/m0/s1
InChIKeyBBBYEPHIHPLEEW-JTQLQIEISA-N
XLogP3.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.42
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 6-[(3-methyl-6,10-dithiaspiro[4.5]decan-4-yl)oxy]hexanoate
CID 604180
Ethyl 6-[(2-methyl-6,10-dithiaspiro[4.5]dec-1-yl)oxy]hexanoate
CID 91729968
(3,3-Dimethyl-6,10-dithiaspiro[4.5]decan-4-yl) acetate
CID 11821360

Frequently Asked Questions

What is the IUPAC name of [(4S)-3,3-dimethyl-6,10-dithiaspiro[4.5]decan-4-yl] acetate?
The IUPAC name of [(4S)-3,3-dimethyl-6,10-dithiaspiro[4.5]decan-4-yl] acetate (CID 11780259) is [(4S)-3,3-dimethyl-6,10-dithiaspiro[4.5]decan-4-yl] acetate.
What is the SMILES notation for [(4S)-3,3-dimethyl-6,10-dithiaspiro[4.5]decan-4-yl] acetate?
The canonical SMILES for [(4S)-3,3-dimethyl-6,10-dithiaspiro[4.5]decan-4-yl] acetate is CC(=O)O[C@H]1C(C)(C)CCC12SCCCS2.
What is the InChIKey of [(4S)-3,3-dimethyl-6,10-dithiaspiro[4.5]decan-4-yl] acetate?
The InChIKey is BBBYEPHIHPLEEW-JTQLQIEISA-N. The full InChI is InChI=1S/C12H20O2S2/c1-9(13)14-10-11(2,3)5-6-12(10)15-7-4-8-16-12/h10H,4-8H2,1-3H3/t10-/m0/s1.
What are the key properties of [(4S)-3,3-dimethyl-6,10-dithiaspiro[4.5]decan-4-yl] acetate?
[(4S)-3,3-dimethyl-6,10-dithiaspiro[4.5]decan-4-yl] acetate has a molecular weight of 260.42 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-3,3-dimethyl-6,10-dithiaspiro[4.5]decan-4-yl] acetate is sourced from PubChem (CID 11780259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).