1,8a-dimethyl-8-propan-2-ylspiro[1,2,3,4,4a,6,7,8-octahydronaphthalene-5,2'-1,3-dithiolane]

C17H30S2 — CID 554408

IUPAC1,8a-dimethyl-8-propan-2-ylspiro[1,2,3,4,4a,6,7,8-octahydronaphthalene-5,2'-1,3-dithiolane]
SMILESCC(C)C1CCC2(SCCS2)C2CCCC(C)C12C
InChIInChI=1S/C17H30S2/c1-12(2)14-8-9-17(18-10-11-19-17)15-7-5-6-13(3)16(14,15)4/h12-15H,5-11H2,1-4H3
InChIKeyCSVULRDGZOKZGB-UHFFFAOYSA-N
MW298.56 g/mol
LogP5.67
Rot. Bonds1

About 1,8a-dimethyl-8-propan-2-ylspiro[1,2,3,4,4a,6,7,8-octahydronaphthalene-5,2'-1,3-dithiolane]

1,8a-dimethyl-8-propan-2-ylspiro[1,2,3,4,4a,6,7,8-octahydronaphthalene-5,2'-1,3-dithiolane] (PubChem CID 554408) has the molecular formula C17H30S2 and a molecular weight of 298.56 g/mol. Its IUPAC name is 1,8a-dimethyl-8-propan-2-ylspiro[1,2,3,4,4a,6,7,8-octahydronaphthalene-5,2'-1,3-dithiolane].

Molecular Properties

Compound Name1,8a-dimethyl-8-propan-2-ylspiro[1,2,3,4,4a,6,7,8-octahydronaphthalene-5,2'-1,3-dithiolane]
PubChem CID554408
Molecular FormulaC17H30S2
Molecular Weight298.56 g/mol
Exact Mass298.18
IUPAC Name1,8a-dimethyl-8-propan-2-ylspiro[1,2,3,4,4a,6,7,8-octahydronaphthalene-5,2'-1,3-dithiolane]
SMILESCC(C)C1CCC2(SCCS2)C2CCCC(C)C12C
InChIInChI=1S/C17H30S2/c1-12(2)14-8-9-17(18-10-11-19-17)15-7-5-6-13(3)16(14,15)4/h12-15H,5-11H2,1-4H3
InChIKeyCSVULRDGZOKZGB-UHFFFAOYSA-N
XLogP5.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.56
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1,8a-dimethyl-8-propan-2-ylspiro[1,2,3,4,4a,6,7,8-octahydronaphthalene-5,2'-1,3-dithiolane] with MolForge

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Related Compounds

(4'aR,8'aS)-spiro[1,3-dithiolane-2,8'-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene]
CID 101994528
(3aS,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-naphtho[2,1-b]thiophene
CID 102573478
(4S,4aS,6R,8aR)-4,8a-dimethyl-1-methylsulfanyl-6-propan-2-yl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene
CID 21968472
2-[(2S,4aS,4bR,10aS)-4b,8,8-trimethyl-1,2,3,4,4a,5,6,7,8a,9,10,10a-dodecahydrophenanthren-2-yl]-2-methyl-1,3-dithiolane
CID 10316029
(3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-naphtho[2,1-b]thiophene
CID 11265258
[(4S,4aS,6R,8aR)-4,8a-dimethyl-6-propan-2-yl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]-dimethylsulfanium
CID 21968471
(1R,4aS,8S,8aR)-1,8a-dimethyl-8-propan-2-ylspiro[1,2,3,4,4a,6,7,8-octahydronaphthalene-5,2'-1,3-dithiolane]
CID 101663572
(4aS,5'R,7S,8R,8aS)-5'-ethyl-4,4,5',7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-thiolane]
CID 102115721
(4aS,5'S,7S,8R,8aS)-5'-ethyl-4,4,5',7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-thiolane]
CID 102115722

Frequently Asked Questions

What is the IUPAC name of 1,8a-dimethyl-8-propan-2-ylspiro[1,2,3,4,4a,6,7,8-octahydronaphthalene-5,2'-1,3-dithiolane]?
The IUPAC name of 1,8a-dimethyl-8-propan-2-ylspiro[1,2,3,4,4a,6,7,8-octahydronaphthalene-5,2'-1,3-dithiolane] (CID 554408) is 1,8a-dimethyl-8-propan-2-ylspiro[1,2,3,4,4a,6,7,8-octahydronaphthalene-5,2'-1,3-dithiolane].
What is the SMILES notation for 1,8a-dimethyl-8-propan-2-ylspiro[1,2,3,4,4a,6,7,8-octahydronaphthalene-5,2'-1,3-dithiolane]?
The canonical SMILES for 1,8a-dimethyl-8-propan-2-ylspiro[1,2,3,4,4a,6,7,8-octahydronaphthalene-5,2'-1,3-dithiolane] is CC(C)C1CCC2(SCCS2)C2CCCC(C)C12C.
What is the InChIKey of 1,8a-dimethyl-8-propan-2-ylspiro[1,2,3,4,4a,6,7,8-octahydronaphthalene-5,2'-1,3-dithiolane]?
The InChIKey is CSVULRDGZOKZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30S2/c1-12(2)14-8-9-17(18-10-11-19-17)15-7-5-6-13(3)16(14,15)4/h12-15H,5-11H2,1-4H3.
What are the key properties of 1,8a-dimethyl-8-propan-2-ylspiro[1,2,3,4,4a,6,7,8-octahydronaphthalene-5,2'-1,3-dithiolane]?
1,8a-dimethyl-8-propan-2-ylspiro[1,2,3,4,4a,6,7,8-octahydronaphthalene-5,2'-1,3-dithiolane] has a molecular weight of 298.56 g/mol, XLogP of 5.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8a-dimethyl-8-propan-2-ylspiro[1,2,3,4,4a,6,7,8-octahydronaphthalene-5,2'-1,3-dithiolane] is sourced from PubChem (CID 554408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).