S-[(3R,5R,8S)-8-methyl-1,4,6,9-tetrathiaspiro[4.4]nonan-3-yl] ethanethioate

C8H12OS5 — CID 59341518

IUPACS-[(3R,5R,8S)-8-methyl-1,4,6,9-tetrathiaspiro[4.4]nonan-3-yl] ethanethioate
SMILESCC(=O)S[C@H]1CS[C@@]2(SC[C@H](C)S2)S1
InChIInChI=1S/C8H12OS5/c1-5-3-10-8(13-5)11-4-7(14-8)12-6(2)9/h5,7H,3-4H2,1-2H3/t5-,7+,8+/m0/s1
InChIKeyZCMJCAWAXKVHJS-UIISKDMLSA-N
MW284.52 g/mol
LogP3.55
Rot. Bonds1

About S-[(3R,5R,8S)-8-methyl-1,4,6,9-tetrathiaspiro[4.4]nonan-3-yl] ethanethioate

S-[(3R,5R,8S)-8-methyl-1,4,6,9-tetrathiaspiro[4.4]nonan-3-yl] ethanethioate (PubChem CID 59341518) has the molecular formula C8H12OS5 and a molecular weight of 284.52 g/mol. Its IUPAC name is S-[(3R,5R,8S)-8-methyl-1,4,6,9-tetrathiaspiro[4.4]nonan-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[(3R,5R,8S)-8-methyl-1,4,6,9-tetrathiaspiro[4.4]nonan-3-yl] ethanethioate
PubChem CID59341518
Molecular FormulaC8H12OS5
Molecular Weight284.52 g/mol
Exact Mass283.95
IUPAC NameS-[(3R,5R,8S)-8-methyl-1,4,6,9-tetrathiaspiro[4.4]nonan-3-yl] ethanethioate
SMILESCC(=O)S[C@H]1CS[C@@]2(SC[C@H](C)S2)S1
InChIInChI=1S/C8H12OS5/c1-5-3-10-8(13-5)11-4-7(14-8)12-6(2)9/h5,7H,3-4H2,1-2H3/t5-,7+,8+/m0/s1
InChIKeyZCMJCAWAXKVHJS-UIISKDMLSA-N
XLogP3.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.52
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze S-[(3R,5R,8S)-8-methyl-1,4,6,9-tetrathiaspiro[4.4]nonan-3-yl] ethanethioate with MolForge

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

Launch Full Analysis

Related Compounds

(8-methyl-1,4,6,9-tetrathiaspiro[4.4]nonan-3-yl)methyl 2-methylprop-2-enoate
CID 153325945
S-[[8-(sulfanylmethyl)-1,4,6,9-tetrathiaspiro[4.4]nonan-3-yl]methyl] ethanethioate
CID 59341508
[(Z)-[(2S,4S)-2,4-dimethyl-1,3-dithiolan-2-yl]methylideneamino] N-methylcarbamate
CID 93488674
S-(3,3-dideuteriocyclobutyl) ethanethioate
CID 168956723
S-cyclobutyl ethanethioate
CID 91113271
(8-ethyl-1,4,6,9-tetrathiaspiro[4.4]nonan-3-yl)methyl 2-methylprop-2-enoate
CID 150886977
S-pyrazolidin-4-yl ethanethioate
CID 14796719
5-acetylsulfanylthiane-3-carboxylic acid
CID 139880204
S-(4-hydroxycyclohexyl) ethanethioate
CID 97349473
3-acetylsulfanylazetidine-1-sulfinate
CID 90709049
S-[5-(azidomethyl)thiolan-3-yl] ethanethioate
CID 54464306
acetic acid;(3R,4S)-thiolane-3,4-diol
CID 71412938

Frequently Asked Questions

What is the IUPAC name of S-[(3R,5R,8S)-8-methyl-1,4,6,9-tetrathiaspiro[4.4]nonan-3-yl] ethanethioate?
The IUPAC name of S-[(3R,5R,8S)-8-methyl-1,4,6,9-tetrathiaspiro[4.4]nonan-3-yl] ethanethioate (CID 59341518) is S-[(3R,5R,8S)-8-methyl-1,4,6,9-tetrathiaspiro[4.4]nonan-3-yl] ethanethioate.
What is the SMILES notation for S-[(3R,5R,8S)-8-methyl-1,4,6,9-tetrathiaspiro[4.4]nonan-3-yl] ethanethioate?
The canonical SMILES for S-[(3R,5R,8S)-8-methyl-1,4,6,9-tetrathiaspiro[4.4]nonan-3-yl] ethanethioate is CC(=O)S[C@H]1CS[C@@]2(SC[C@H](C)S2)S1.
What is the InChIKey of S-[(3R,5R,8S)-8-methyl-1,4,6,9-tetrathiaspiro[4.4]nonan-3-yl] ethanethioate?
The InChIKey is ZCMJCAWAXKVHJS-UIISKDMLSA-N. The full InChI is InChI=1S/C8H12OS5/c1-5-3-10-8(13-5)11-4-7(14-8)12-6(2)9/h5,7H,3-4H2,1-2H3/t5-,7+,8+/m0/s1.
What are the key properties of S-[(3R,5R,8S)-8-methyl-1,4,6,9-tetrathiaspiro[4.4]nonan-3-yl] ethanethioate?
S-[(3R,5R,8S)-8-methyl-1,4,6,9-tetrathiaspiro[4.4]nonan-3-yl] ethanethioate has a molecular weight of 284.52 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3R,5R,8S)-8-methyl-1,4,6,9-tetrathiaspiro[4.4]nonan-3-yl] ethanethioate is sourced from PubChem (CID 59341518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).