(2R,3S)-2-(2-oxopropyl)-6,10-dithiaspiro[4.5]decane-3-carbaldehyde

C12H18O2S2 — CID 101380276

IUPAC(2R,3S)-2-(2-oxopropyl)-6,10-dithiaspiro[4.5]decane-3-carbaldehyde
SMILESCC(=O)C[C@@H]1CC2(C[C@@H]1C=O)SCCCS2
InChIInChI=1S/C12H18O2S2/c1-9(14)5-10-6-12(7-11(10)8-13)15-3-2-4-16-12/h8,10-11H,2-7H2,1H3/t10-,11-/m1/s1
InChIKeyHOIMKWCTGURHQW-GHMZBOCLSA-N
MW258.41 g/mol
LogP2.76
Rot. Bonds3

About (2R,3S)-2-(2-oxopropyl)-6,10-dithiaspiro[4.5]decane-3-carbaldehyde

(2R,3S)-2-(2-oxopropyl)-6,10-dithiaspiro[4.5]decane-3-carbaldehyde (PubChem CID 101380276) has the molecular formula C12H18O2S2 and a molecular weight of 258.41 g/mol. Its IUPAC name is (2R,3S)-2-(2-oxopropyl)-6,10-dithiaspiro[4.5]decane-3-carbaldehyde.

Molecular Properties

Compound Name(2R,3S)-2-(2-oxopropyl)-6,10-dithiaspiro[4.5]decane-3-carbaldehyde
PubChem CID101380276
Molecular FormulaC12H18O2S2
Molecular Weight258.41 g/mol
Exact Mass258.07
IUPAC Name(2R,3S)-2-(2-oxopropyl)-6,10-dithiaspiro[4.5]decane-3-carbaldehyde
SMILESCC(=O)C[C@@H]1CC2(C[C@@H]1C=O)SCCCS2
InChIInChI=1S/C12H18O2S2/c1-9(14)5-10-6-12(7-11(10)8-13)15-3-2-4-16-12/h8,10-11H,2-7H2,1H3/t10-,11-/m1/s1
InChIKeyHOIMKWCTGURHQW-GHMZBOCLSA-N
XLogP2.76
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[tert-butyl(dimethyl)silyl]-1,3-dithian-2-yl]propan-2-one
CID 44556853
(8R,10R)-1,5-dithiaspiro[5.5]undecane-8,10-diol
CID 132562581
1-(2-ethyl-1,3-dithiolan-2-yl)propan-2-one
CID 14111946
1-[5-(2-oxopropyl)-7-azabicyclo[2.2.1]heptan-2-yl]propan-2-one
CID 140750264
1-[(1R,2R)-2-aminocyclohexyl]propan-2-one
CID 178190892
1-(2-ethylcyclohexyl)propan-2-one
CID 79429645
2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylic acid
CID 21016321
1-(3-aminothian-4-yl)propan-2-one
CID 115014220
1-(4-hydroxythiolan-3-yl)propan-2-one
CID 115012609
2-[(2R)-2-formylcyclopentyl]acetic acid
CID 130646280
3-(2-methyl-1,3-dithian-2-yl)propanoic acid
CID 15751233
ethyl (9S,10R)-9-methyl-10-prop-1-en-2-yl-1,5-dithiaspiro[5.5]undecane-9-carboxylate
CID 135024211

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(2-oxopropyl)-6,10-dithiaspiro[4.5]decane-3-carbaldehyde?
The IUPAC name of (2R,3S)-2-(2-oxopropyl)-6,10-dithiaspiro[4.5]decane-3-carbaldehyde (CID 101380276) is (2R,3S)-2-(2-oxopropyl)-6,10-dithiaspiro[4.5]decane-3-carbaldehyde.
What is the SMILES notation for (2R,3S)-2-(2-oxopropyl)-6,10-dithiaspiro[4.5]decane-3-carbaldehyde?
The canonical SMILES for (2R,3S)-2-(2-oxopropyl)-6,10-dithiaspiro[4.5]decane-3-carbaldehyde is CC(=O)C[C@@H]1CC2(C[C@@H]1C=O)SCCCS2.
What is the InChIKey of (2R,3S)-2-(2-oxopropyl)-6,10-dithiaspiro[4.5]decane-3-carbaldehyde?
The InChIKey is HOIMKWCTGURHQW-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H18O2S2/c1-9(14)5-10-6-12(7-11(10)8-13)15-3-2-4-16-12/h8,10-11H,2-7H2,1H3/t10-,11-/m1/s1.
What are the key properties of (2R,3S)-2-(2-oxopropyl)-6,10-dithiaspiro[4.5]decane-3-carbaldehyde?
(2R,3S)-2-(2-oxopropyl)-6,10-dithiaspiro[4.5]decane-3-carbaldehyde has a molecular weight of 258.41 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(2-oxopropyl)-6,10-dithiaspiro[4.5]decane-3-carbaldehyde is sourced from PubChem (CID 101380276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).