2,2,4,9,9,11-hexamethyl-13,15-dithiadispiro[5.0.57.36]pentadeca-4,11-diene

C19H30S2 — CID 134936243

IUPAC2,2,4,9,9,11-hexamethyl-13,15-dithiadispiro[5.0.57.36]pentadeca-4,11-diene
SMILESCC1=CC2(CC(C)(C)C1)SCSC21C=C(C)CC(C)(C)C1
InChIInChI=1S/C19H30S2/c1-14-7-16(3,4)11-18(9-14)19(21-13-20-18)10-15(2)8-17(5,6)12-19/h9-10H,7-8,11-13H2,1-6H3
InChIKeyOGRBPBJTLDLSET-UHFFFAOYSA-N
MW322.58 g/mol
LogP6.43
Rot. Bonds

About 2,2,4,9,9,11-hexamethyl-13,15-dithiadispiro[5.0.57.36]pentadeca-4,11-diene

2,2,4,9,9,11-hexamethyl-13,15-dithiadispiro[5.0.57.36]pentadeca-4,11-diene (PubChem CID 134936243) has the molecular formula C19H30S2 and a molecular weight of 322.58 g/mol. Its IUPAC name is 2,2,4,9,9,11-hexamethyl-13,15-dithiadispiro[5.0.57.36]pentadeca-4,11-diene.

Molecular Properties

Compound Name2,2,4,9,9,11-hexamethyl-13,15-dithiadispiro[5.0.57.36]pentadeca-4,11-diene
PubChem CID134936243
Molecular FormulaC19H30S2
Molecular Weight322.58 g/mol
Exact Mass322.18
IUPAC Name2,2,4,9,9,11-hexamethyl-13,15-dithiadispiro[5.0.57.36]pentadeca-4,11-diene
SMILESCC1=CC2(CC(C)(C)C1)SCSC21C=C(C)CC(C)(C)C1
InChIInChI=1S/C19H30S2/c1-14-7-16(3,4)11-18(9-14)19(21-13-20-18)10-15(2)8-17(5,6)12-19/h9-10H,7-8,11-13H2,1-6H3
InChIKeyOGRBPBJTLDLSET-UHFFFAOYSA-N
XLogP6.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.58
LogP ≤ 56.43
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

7,9,9-Trimethyl-1,4-dithiaspiro[4.5]dec-6-ene
CID 12616889
(4S,4aR)-4,4a-dimethylspiro[1,2,3,4,5,6-hexahydronaphthalene-7,2'-1,3-dithiolane]
CID 46217590
(1s,5s)-4,6,6-Trimethylspiro[bicyclo[3.1.1]hept-3-ene-2,2'-[1,3]dithiolane]
CID 129753267
7,11,14,14-Tetramethyl-1,4-dithiadispiro[4.2.58.25]pentadeca-6,10-diene
CID 134936870
(8R)-6-methyl-8-propan-2-yl-1,4-dithiaspiro[4.5]dec-6-ene
CID 134986299
CID 178270023
CID 178270023
2,5a-Dimethyl-2-(1-methylcyclohex-2-en-1-yl)-3,4,4a,6,7,9a-hexahydrodibenzothiophene
CID 71234804
1,3,3-trimethyl-2-[(E)-3-methyl-5-methylsulfanylpent-2-enyl]cyclohexene
CID 156545486
2-Prop-2-enyl-2-(2,6,6-trimethylcyclohexen-1-yl)-1,3-dithiane
CID 10880564
2-methyl-2-[2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-1,3-dithiolane
CID 10934543
6,6,8-Trimethyl-1,4-dithiaspiro[4.5]dec-7-ene
CID 11106902
2-[(6,6-Dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]thiolane
CID 12231519

Frequently Asked Questions

What is the IUPAC name of 2,2,4,9,9,11-hexamethyl-13,15-dithiadispiro[5.0.57.36]pentadeca-4,11-diene?
The IUPAC name of 2,2,4,9,9,11-hexamethyl-13,15-dithiadispiro[5.0.57.36]pentadeca-4,11-diene (CID 134936243) is 2,2,4,9,9,11-hexamethyl-13,15-dithiadispiro[5.0.57.36]pentadeca-4,11-diene.
What is the SMILES notation for 2,2,4,9,9,11-hexamethyl-13,15-dithiadispiro[5.0.57.36]pentadeca-4,11-diene?
The canonical SMILES for 2,2,4,9,9,11-hexamethyl-13,15-dithiadispiro[5.0.57.36]pentadeca-4,11-diene is CC1=CC2(CC(C)(C)C1)SCSC21C=C(C)CC(C)(C)C1.
What is the InChIKey of 2,2,4,9,9,11-hexamethyl-13,15-dithiadispiro[5.0.57.36]pentadeca-4,11-diene?
The InChIKey is OGRBPBJTLDLSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30S2/c1-14-7-16(3,4)11-18(9-14)19(21-13-20-18)10-15(2)8-17(5,6)12-19/h9-10H,7-8,11-13H2,1-6H3.
What are the key properties of 2,2,4,9,9,11-hexamethyl-13,15-dithiadispiro[5.0.57.36]pentadeca-4,11-diene?
2,2,4,9,9,11-hexamethyl-13,15-dithiadispiro[5.0.57.36]pentadeca-4,11-diene has a molecular weight of 322.58 g/mol, XLogP of 6.43, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,9,9,11-hexamethyl-13,15-dithiadispiro[5.0.57.36]pentadeca-4,11-diene is sourced from PubChem (CID 134936243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).