3,3,12-trimethyl-11-thiatricyclo[7.2.1.05,10]dodeca-5,9(12)-diene

C14H20S — CID 10036434

IUPAC3,3,12-trimethyl-11-thiatricyclo[7.2.1.05,10]dodeca-5,9(12)-diene
SMILESCC1=C2CCC=C3CC(C)(C)CC1SC32
InChIInChI=1S/C14H20S/c1-9-11-6-4-5-10-7-14(2,3)8-12(9)15-13(10)11/h5,12-13H,4,6-8H2,1-3H3
InChIKeyQGTHWKFRRKDCDQ-UHFFFAOYSA-N
MW220.38 g/mol
LogP4.33
Rot. Bonds

About 3,3,12-trimethyl-11-thiatricyclo[7.2.1.05,10]dodeca-5,9(12)-diene

3,3,12-trimethyl-11-thiatricyclo[7.2.1.05,10]dodeca-5,9(12)-diene (PubChem CID 10036434) has the molecular formula C14H20S and a molecular weight of 220.38 g/mol. Its IUPAC name is 3,3,12-trimethyl-11-thiatricyclo[7.2.1.05,10]dodeca-5,9(12)-diene.

Molecular Properties

Compound Name3,3,12-trimethyl-11-thiatricyclo[7.2.1.05,10]dodeca-5,9(12)-diene
PubChem CID10036434
Molecular FormulaC14H20S
Molecular Weight220.38 g/mol
Exact Mass220.13
IUPAC Name3,3,12-trimethyl-11-thiatricyclo[7.2.1.05,10]dodeca-5,9(12)-diene
SMILESCC1=C2CCC=C3CC(C)(C)CC1SC32
InChIInChI=1S/C14H20S/c1-9-11-6-4-5-10-7-14(2,3)8-12(9)15-13(10)11/h5,12-13H,4,6-8H2,1-3H3
InChIKeyQGTHWKFRRKDCDQ-UHFFFAOYSA-N
XLogP4.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.38
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,7,7,10-Tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene
CID 101600316
(6aR,10aS)-6a-methyl-2,3,4,7,8,9,10,10a,11,11a-decahydrobenzo[h][1,5]benzodithiepine
CID 134985998
3,7,10,10-Tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene
CID 85991053
12-Thiabicyclo[9.1.0]dodeca-3,7-diene, 3,7,10,10-tetramethyl-
CID 165352523
(1R,7S)-9-methyl-13-thiatricyclo[5.4.3.01,7]tetradec-9-ene
CID 93982272
1-[(5,5-Dimethylcyclohexen-1-yl)methyl]thiolan-1-ium
CID 57689658
2-(4-Tert-butylcyclohex-3-en-1-yl)thiolane
CID 71107958
2-[(4S)-4-methylcyclohexen-1-yl]thiolane
CID 90274210
5,5-dimethyl-3-prop-1-en-2-yl-3,4,6,7-tetrahydro-2H-1-benzothiophene
CID 130240608
(3aR,8aR)-2-methyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]thiophene
CID 134355442
2-methyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]thiophene
CID 143659427
4,10,10-Trimethyl-2,4,6,7-tetrahydroindeno[1,2-d]thiepine
CID 143809053

Frequently Asked Questions

What is the IUPAC name of 3,3,12-trimethyl-11-thiatricyclo[7.2.1.05,10]dodeca-5,9(12)-diene?
The IUPAC name of 3,3,12-trimethyl-11-thiatricyclo[7.2.1.05,10]dodeca-5,9(12)-diene (CID 10036434) is 3,3,12-trimethyl-11-thiatricyclo[7.2.1.05,10]dodeca-5,9(12)-diene.
What is the SMILES notation for 3,3,12-trimethyl-11-thiatricyclo[7.2.1.05,10]dodeca-5,9(12)-diene?
The canonical SMILES for 3,3,12-trimethyl-11-thiatricyclo[7.2.1.05,10]dodeca-5,9(12)-diene is CC1=C2CCC=C3CC(C)(C)CC1SC32.
What is the InChIKey of 3,3,12-trimethyl-11-thiatricyclo[7.2.1.05,10]dodeca-5,9(12)-diene?
The InChIKey is QGTHWKFRRKDCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20S/c1-9-11-6-4-5-10-7-14(2,3)8-12(9)15-13(10)11/h5,12-13H,4,6-8H2,1-3H3.
What are the key properties of 3,3,12-trimethyl-11-thiatricyclo[7.2.1.05,10]dodeca-5,9(12)-diene?
3,3,12-trimethyl-11-thiatricyclo[7.2.1.05,10]dodeca-5,9(12)-diene has a molecular weight of 220.38 g/mol, XLogP of 4.33, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,12-trimethyl-11-thiatricyclo[7.2.1.05,10]dodeca-5,9(12)-diene is sourced from PubChem (CID 10036434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).