(1S,8aR)-8a-methylspiro[1,2,3,4,7,8-hexahydronaphthalene-6,2'-1,3-dithiolane]-1-carbaldehyde

C14H20OS2 — CID 10967523

IUPAC(1S,8aR)-8a-methylspiro[1,2,3,4,7,8-hexahydronaphthalene-6,2'-1,3-dithiolane]-1-carbaldehyde
SMILESC[C@]12CCC3(C=C1CCC[C@@H]2C=O)SCCS3
InChIInChI=1S/C14H20OS2/c1-13-5-6-14(16-7-8-17-14)9-11(13)3-2-4-12(13)10-15/h9-10,12H,2-8H2,1H3/t12-,13+/m1/s1
InChIKeyINWGGQGINNPQFJ-OLZOCXBDSA-N
MW268.45 g/mol
LogP3.89
Rot. Bonds1

About (1S,8aR)-8a-methylspiro[1,2,3,4,7,8-hexahydronaphthalene-6,2'-1,3-dithiolane]-1-carbaldehyde

(1S,8aR)-8a-methylspiro[1,2,3,4,7,8-hexahydronaphthalene-6,2'-1,3-dithiolane]-1-carbaldehyde (PubChem CID 10967523) has the molecular formula C14H20OS2 and a molecular weight of 268.45 g/mol. Its IUPAC name is (1S,8aR)-8a-methylspiro[1,2,3,4,7,8-hexahydronaphthalene-6,2'-1,3-dithiolane]-1-carbaldehyde.

Molecular Properties

Compound Name(1S,8aR)-8a-methylspiro[1,2,3,4,7,8-hexahydronaphthalene-6,2'-1,3-dithiolane]-1-carbaldehyde
PubChem CID10967523
Molecular FormulaC14H20OS2
Molecular Weight268.45 g/mol
Exact Mass268.10
IUPAC Name(1S,8aR)-8a-methylspiro[1,2,3,4,7,8-hexahydronaphthalene-6,2'-1,3-dithiolane]-1-carbaldehyde
SMILESC[C@]12CCC3(C=C1CCC[C@@H]2C=O)SCCS3
InChIInChI=1S/C14H20OS2/c1-13-5-6-14(16-7-8-17-14)9-11(13)3-2-4-12(13)10-15/h9-10,12H,2-8H2,1H3/t12-,13+/m1/s1
InChIKeyINWGGQGINNPQFJ-OLZOCXBDSA-N
XLogP3.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.45
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,8aR)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalene-1-carbaldehyde;(1S,8aR)-8a-methylspiro[1,2,3,4,7,8-hexahydronaphthalene-6,2'-1,3-dithiolane]-1-carbaldehyde;8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-one;8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;ethane-1,2-dithiol;2-hydroxyacetonitrile
CID 157418784
CID 10788189
CID 10788189
CID 142958490
CID 142958490
(8S,9S,10R,11R,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dithiolan-2-yl)spiro[1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dithiolane]-11-ol
CID 99577198
ethane;1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carbaldehyde
CID 142819397
2,2-dimethylcycloheptane-1-carbaldehyde
CID 138734461
(4aR,5S)-5-methoxy-2,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-ol
CID 102439630
(1'S,8'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-carbonitrile
CID 10046243
(8'R,9'S,10'R,13'S,14'S)-7'-(3-hydroxypropyl)-10',13'-dimethyl-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dithiolane-2,3'-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol
CID 91270760
8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-1-carbaldehyde
CID 130035655
2,2-dimethylthietane-3-carbaldehyde
CID 174576268
(4aR,5R)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 12704992

Frequently Asked Questions

What is the IUPAC name of (1S,8aR)-8a-methylspiro[1,2,3,4,7,8-hexahydronaphthalene-6,2'-1,3-dithiolane]-1-carbaldehyde?
The IUPAC name of (1S,8aR)-8a-methylspiro[1,2,3,4,7,8-hexahydronaphthalene-6,2'-1,3-dithiolane]-1-carbaldehyde (CID 10967523) is (1S,8aR)-8a-methylspiro[1,2,3,4,7,8-hexahydronaphthalene-6,2'-1,3-dithiolane]-1-carbaldehyde.
What is the SMILES notation for (1S,8aR)-8a-methylspiro[1,2,3,4,7,8-hexahydronaphthalene-6,2'-1,3-dithiolane]-1-carbaldehyde?
The canonical SMILES for (1S,8aR)-8a-methylspiro[1,2,3,4,7,8-hexahydronaphthalene-6,2'-1,3-dithiolane]-1-carbaldehyde is C[C@]12CCC3(C=C1CCC[C@@H]2C=O)SCCS3.
What is the InChIKey of (1S,8aR)-8a-methylspiro[1,2,3,4,7,8-hexahydronaphthalene-6,2'-1,3-dithiolane]-1-carbaldehyde?
The InChIKey is INWGGQGINNPQFJ-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H20OS2/c1-13-5-6-14(16-7-8-17-14)9-11(13)3-2-4-12(13)10-15/h9-10,12H,2-8H2,1H3/t12-,13+/m1/s1.
What are the key properties of (1S,8aR)-8a-methylspiro[1,2,3,4,7,8-hexahydronaphthalene-6,2'-1,3-dithiolane]-1-carbaldehyde?
(1S,8aR)-8a-methylspiro[1,2,3,4,7,8-hexahydronaphthalene-6,2'-1,3-dithiolane]-1-carbaldehyde has a molecular weight of 268.45 g/mol, XLogP of 3.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8aR)-8a-methylspiro[1,2,3,4,7,8-hexahydronaphthalene-6,2'-1,3-dithiolane]-1-carbaldehyde is sourced from PubChem (CID 10967523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).