(8S,9S)-8-(1,3-dithiolan-2-ylmethyl)-9-methyl-1,4-dithiaspiro[4.4]nonane

C12H20S4 — CID 10851229

IUPAC(8S,9S)-8-(1,3-dithiolan-2-ylmethyl)-9-methyl-1,4-dithiaspiro[4.4]nonane
SMILESC[C@H]1[C@H](CC2SCCS2)CCC12SCCS2
InChIInChI=1S/C12H20S4/c1-9-10(8-11-13-4-5-14-11)2-3-12(9)15-6-7-16-12/h9-11H,2-8H2,1H3/t9-,10-/m0/s1
InChIKeyHLLKNRFLKYVWFO-UWVGGRQHSA-N
MW292.56 g/mol
LogP4.41
Rot. Bonds2

About (8S,9S)-8-(1,3-dithiolan-2-ylmethyl)-9-methyl-1,4-dithiaspiro[4.4]nonane

(8S,9S)-8-(1,3-dithiolan-2-ylmethyl)-9-methyl-1,4-dithiaspiro[4.4]nonane (PubChem CID 10851229) has the molecular formula C12H20S4 and a molecular weight of 292.56 g/mol. Its IUPAC name is (8S,9S)-8-(1,3-dithiolan-2-ylmethyl)-9-methyl-1,4-dithiaspiro[4.4]nonane.

Molecular Properties

Compound Name(8S,9S)-8-(1,3-dithiolan-2-ylmethyl)-9-methyl-1,4-dithiaspiro[4.4]nonane
PubChem CID10851229
Molecular FormulaC12H20S4
Molecular Weight292.56 g/mol
Exact Mass292.04
IUPAC Name(8S,9S)-8-(1,3-dithiolan-2-ylmethyl)-9-methyl-1,4-dithiaspiro[4.4]nonane
SMILESC[C@H]1[C@H](CC2SCCS2)CCC12SCCS2
InChIInChI=1S/C12H20S4/c1-9-10(8-11-13-4-5-14-11)2-3-12(9)15-6-7-16-12/h9-11H,2-8H2,1H3/t9-,10-/m0/s1
InChIKeyHLLKNRFLKYVWFO-UWVGGRQHSA-N
XLogP4.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.56
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (8S,9S)-8-(1,3-dithiolan-2-ylmethyl)-9-methyl-1,4-dithiaspiro[4.4]nonane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8S,9S)-8-(1,3-dithiolan-2-ylmethyl)-9-methyl-1,4-dithiaspiro[4.4]nonane?
The IUPAC name of (8S,9S)-8-(1,3-dithiolan-2-ylmethyl)-9-methyl-1,4-dithiaspiro[4.4]nonane (CID 10851229) is (8S,9S)-8-(1,3-dithiolan-2-ylmethyl)-9-methyl-1,4-dithiaspiro[4.4]nonane.
What is the SMILES notation for (8S,9S)-8-(1,3-dithiolan-2-ylmethyl)-9-methyl-1,4-dithiaspiro[4.4]nonane?
The canonical SMILES for (8S,9S)-8-(1,3-dithiolan-2-ylmethyl)-9-methyl-1,4-dithiaspiro[4.4]nonane is C[C@H]1[C@H](CC2SCCS2)CCC12SCCS2.
What is the InChIKey of (8S,9S)-8-(1,3-dithiolan-2-ylmethyl)-9-methyl-1,4-dithiaspiro[4.4]nonane?
The InChIKey is HLLKNRFLKYVWFO-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H20S4/c1-9-10(8-11-13-4-5-14-11)2-3-12(9)15-6-7-16-12/h9-11H,2-8H2,1H3/t9-,10-/m0/s1.
What are the key properties of (8S,9S)-8-(1,3-dithiolan-2-ylmethyl)-9-methyl-1,4-dithiaspiro[4.4]nonane?
(8S,9S)-8-(1,3-dithiolan-2-ylmethyl)-9-methyl-1,4-dithiaspiro[4.4]nonane has a molecular weight of 292.56 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S)-8-(1,3-dithiolan-2-ylmethyl)-9-methyl-1,4-dithiaspiro[4.4]nonane is sourced from PubChem (CID 10851229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).