(3aR)-3a-methyl-3-methylidenespiro[1,2,4,5-tetrahydroindene-6,2'-1,3-dithiane]

C14H20S2 — CID 10083586

IUPAC(3aR)-3a-methyl-3-methylidenespiro[1,2,4,5-tetrahydroindene-6,2'-1,3-dithiane]
SMILESC=C1CCC2=CC3(CC[C@]12C)SCCCS3
InChIInChI=1S/C14H20S2/c1-11-4-5-12-10-14(7-6-13(11,12)2)15-8-3-9-16-14/h10H,1,3-9H2,2H3/t13-/m1/s1
InChIKeyFINMQLIDQQQBFE-CYBMUJFWSA-N
MW252.45 g/mol
LogP4.63
Rot. Bonds

About (3aR)-3a-methyl-3-methylidenespiro[1,2,4,5-tetrahydroindene-6,2'-1,3-dithiane]

(3aR)-3a-methyl-3-methylidenespiro[1,2,4,5-tetrahydroindene-6,2'-1,3-dithiane] (PubChem CID 10083586) has the molecular formula C14H20S2 and a molecular weight of 252.45 g/mol. Its IUPAC name is (3aR)-3a-methyl-3-methylidenespiro[1,2,4,5-tetrahydroindene-6,2'-1,3-dithiane].

Molecular Properties

Compound Name(3aR)-3a-methyl-3-methylidenespiro[1,2,4,5-tetrahydroindene-6,2'-1,3-dithiane]
PubChem CID10083586
Molecular FormulaC14H20S2
Molecular Weight252.45 g/mol
Exact Mass252.10
IUPAC Name(3aR)-3a-methyl-3-methylidenespiro[1,2,4,5-tetrahydroindene-6,2'-1,3-dithiane]
SMILESC=C1CCC2=CC3(CC[C@]12C)SCCCS3
InChIInChI=1S/C14H20S2/c1-11-4-5-12-10-14(7-6-13(11,12)2)15-8-3-9-16-14/h10H,1,3-9H2,2H3/t13-/m1/s1
InChIKeyFINMQLIDQQQBFE-CYBMUJFWSA-N
XLogP4.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.45
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aR)-3a-methyl-3-methylidenespiro[1,2,4,5-tetrahydroindene-6,2'-1,3-dithiane] with MolForge

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Related Compounds

7,9,9-Trimethyl-1,4-dithiaspiro[4.5]dec-6-ene
CID 12616889
2-(4-Prop-1-en-2-ylcyclohexen-1-yl)-1,3-dithiane
CID 85928606
1-[(3,3-Dimethylcyclohexen-1-yl)methyl]-1,3-dithian-1-ium
CID 86241907
(4aS,7aS)-2,4a-dimethyl-5,6,7,7a-tetrahydro-4H-cyclopenta[b]thiopyran
CID 134877297
7,11,14,14-Tetramethyl-1,4-dithiadispiro[4.2.58.25]pentadeca-6,10-diene
CID 134936870
(3aS)-3a,7-dimethyl-3-methylidenespiro[1,2,4,5-tetrahydroindene-6,2'-1,3-dithiolane]
CID 154719049
2-[[(1S)-1-methylcyclopent-2-en-1-yl]methyl]-1,3-dithiane
CID 162420462
2-[[(1R)-1-methylcyclopent-2-en-1-yl]methyl]-1,3-dithiane
CID 164673387
2-[1-Methyl-2-(2,6,6-trimethylcyclohex-2-enyl)vinyl][1,3]dithiane
CID 5370865
9-Ethenyl-8,11,11-trimethyl-7-propa-1,2-dienylsulfanyl-1,5-dithiaspiro[5.5]undec-8-ene
CID 10426441
(3aR)-3a-methyl-3-methylidenespiro[1,2,4,5-tetrahydroindene-6,2'-1,3-dithiolane]
CID 123780475
3-[2-(2,6,6-Trimethylcyclohexen-1-yl)ethyl]-2,5-dihydrothiophene
CID 164597149

Frequently Asked Questions

What is the IUPAC name of (3aR)-3a-methyl-3-methylidenespiro[1,2,4,5-tetrahydroindene-6,2'-1,3-dithiane]?
The IUPAC name of (3aR)-3a-methyl-3-methylidenespiro[1,2,4,5-tetrahydroindene-6,2'-1,3-dithiane] (CID 10083586) is (3aR)-3a-methyl-3-methylidenespiro[1,2,4,5-tetrahydroindene-6,2'-1,3-dithiane].
What is the SMILES notation for (3aR)-3a-methyl-3-methylidenespiro[1,2,4,5-tetrahydroindene-6,2'-1,3-dithiane]?
The canonical SMILES for (3aR)-3a-methyl-3-methylidenespiro[1,2,4,5-tetrahydroindene-6,2'-1,3-dithiane] is C=C1CCC2=CC3(CC[C@]12C)SCCCS3.
What is the InChIKey of (3aR)-3a-methyl-3-methylidenespiro[1,2,4,5-tetrahydroindene-6,2'-1,3-dithiane]?
The InChIKey is FINMQLIDQQQBFE-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H20S2/c1-11-4-5-12-10-14(7-6-13(11,12)2)15-8-3-9-16-14/h10H,1,3-9H2,2H3/t13-/m1/s1.
What are the key properties of (3aR)-3a-methyl-3-methylidenespiro[1,2,4,5-tetrahydroindene-6,2'-1,3-dithiane]?
(3aR)-3a-methyl-3-methylidenespiro[1,2,4,5-tetrahydroindene-6,2'-1,3-dithiane] has a molecular weight of 252.45 g/mol, XLogP of 4.63, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-3a-methyl-3-methylidenespiro[1,2,4,5-tetrahydroindene-6,2'-1,3-dithiane] is sourced from PubChem (CID 10083586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).