(4S,4aR)-4,4a-dimethylspiro[1,2,3,4,5,6-hexahydronaphthalene-7,2'-1,3-dithiolane]

C14H22S2 — CID 46217590

IUPAC(4S,4aR)-4,4a-dimethylspiro[1,2,3,4,5,6-hexahydronaphthalene-7,2'-1,3-dithiolane]
SMILESC[C@H]1CCCC2=CC3(CC[C@@]21C)SCCS3
InChIInChI=1S/C14H22S2/c1-11-4-3-5-12-10-14(15-8-9-16-14)7-6-13(11,12)2/h10-11H,3-9H2,1-2H3/t11-,13+/m0/s1
InChIKeyZARSXRMVMQFCGS-WCQYABFASA-N
MW254.46 g/mol
LogP4.71
Rot. Bonds

About (4S,4aR)-4,4a-dimethylspiro[1,2,3,4,5,6-hexahydronaphthalene-7,2'-1,3-dithiolane]

(4S,4aR)-4,4a-dimethylspiro[1,2,3,4,5,6-hexahydronaphthalene-7,2'-1,3-dithiolane] (PubChem CID 46217590) has the molecular formula C14H22S2 and a molecular weight of 254.46 g/mol. Its IUPAC name is (4S,4aR)-4,4a-dimethylspiro[1,2,3,4,5,6-hexahydronaphthalene-7,2'-1,3-dithiolane].

Molecular Properties

Compound Name(4S,4aR)-4,4a-dimethylspiro[1,2,3,4,5,6-hexahydronaphthalene-7,2'-1,3-dithiolane]
PubChem CID46217590
Molecular FormulaC14H22S2
Molecular Weight254.46 g/mol
Exact Mass254.12
IUPAC Name(4S,4aR)-4,4a-dimethylspiro[1,2,3,4,5,6-hexahydronaphthalene-7,2'-1,3-dithiolane]
SMILESC[C@H]1CCCC2=CC3(CC[C@@]21C)SCCS3
InChIInChI=1S/C14H22S2/c1-11-4-3-5-12-10-14(15-8-9-16-14)7-6-13(11,12)2/h10-11H,3-9H2,1-2H3/t11-,13+/m0/s1
InChIKeyZARSXRMVMQFCGS-WCQYABFASA-N
XLogP4.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.46
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2(4aH)-Naphthalenone, 3,4,5,6,7,8-hexahydro-, dithiaethylene acetal
CID 607700
7,9,9-Trimethyl-1,4-dithiaspiro[4.5]dec-6-ene
CID 12616889
[(1S,8aR)-8a-methylspiro[1,2,5,6,7,8-hexahydronaphthalene-3,2'-1,3-dithiolane]-1-yl]-trimethylsilane
CID 101756382
(1s,5s)-4,6,6-Trimethylspiro[bicyclo[3.1.1]hept-3-ene-2,2'-[1,3]dithiolane]
CID 129753267
2,2,4,9,9,11-Hexamethyl-13,15-dithiadispiro[5.0.57.36]pentadeca-4,11-diene
CID 134936243
7,11,14,14-Tetramethyl-1,4-dithiadispiro[4.2.58.25]pentadeca-6,10-diene
CID 134936870
2-methyl-2-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]-1,3-dithiolane
CID 134938118
(6aR,10aS)-6a-methyl-2,3,4,7,8,9,10,10a,11,11a-decahydrobenzo[h][1,5]benzodithiepine
CID 134985998
(8R)-6-methyl-8-propan-2-yl-1,4-dithiaspiro[4.5]dec-6-ene
CID 134986299
CID 178270023
CID 178270023
4alpha,8alpha-(Methanothiomethano)naphthalene, 1,2,3,4,5,8-hexahydro-
CID 140289
4a-Methyl-1,2,3,4,4a,5,6,7-octahydrodispiro([1,3]-dithiolane-2,4'-naphthalene-7'-2''-[1,3]-dithiolane)
CID 4182495

Frequently Asked Questions

What is the IUPAC name of (4S,4aR)-4,4a-dimethylspiro[1,2,3,4,5,6-hexahydronaphthalene-7,2'-1,3-dithiolane]?
The IUPAC name of (4S,4aR)-4,4a-dimethylspiro[1,2,3,4,5,6-hexahydronaphthalene-7,2'-1,3-dithiolane] (CID 46217590) is (4S,4aR)-4,4a-dimethylspiro[1,2,3,4,5,6-hexahydronaphthalene-7,2'-1,3-dithiolane].
What is the SMILES notation for (4S,4aR)-4,4a-dimethylspiro[1,2,3,4,5,6-hexahydronaphthalene-7,2'-1,3-dithiolane]?
The canonical SMILES for (4S,4aR)-4,4a-dimethylspiro[1,2,3,4,5,6-hexahydronaphthalene-7,2'-1,3-dithiolane] is C[C@H]1CCCC2=CC3(CC[C@@]21C)SCCS3.
What is the InChIKey of (4S,4aR)-4,4a-dimethylspiro[1,2,3,4,5,6-hexahydronaphthalene-7,2'-1,3-dithiolane]?
The InChIKey is ZARSXRMVMQFCGS-WCQYABFASA-N. The full InChI is InChI=1S/C14H22S2/c1-11-4-3-5-12-10-14(15-8-9-16-14)7-6-13(11,12)2/h10-11H,3-9H2,1-2H3/t11-,13+/m0/s1.
What are the key properties of (4S,4aR)-4,4a-dimethylspiro[1,2,3,4,5,6-hexahydronaphthalene-7,2'-1,3-dithiolane]?
(4S,4aR)-4,4a-dimethylspiro[1,2,3,4,5,6-hexahydronaphthalene-7,2'-1,3-dithiolane] has a molecular weight of 254.46 g/mol, XLogP of 4.71, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR)-4,4a-dimethylspiro[1,2,3,4,5,6-hexahydronaphthalene-7,2'-1,3-dithiolane] is sourced from PubChem (CID 46217590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).