2-ethyl-3-methyl-2λ4-thiatricyclo[6.3.1.04,12]dodeca-1(11),2,4,6,8(12),9-hexaene

C14H14S — CID 163800647

IUPAC2-ethyl-3-methyl-2λ4-thiatricyclo[6.3.1.04,12]dodeca-1(11),2,4,6,8(12),9-hexaene
SMILESCCS1=C(C)c2cccc3cccc1c23
InChIInChI=1S/C14H14S/c1-3-15-10(2)12-8-4-6-11-7-5-9-13(15)14(11)12/h4-9H,3H2,1-2H3
InChIKeyNEQRCCYMHBWZCL-UHFFFAOYSA-N
MW214.33 g/mol
LogP4.04
Rot. Bonds1

About 2-ethyl-3-methyl-2λ4-thiatricyclo[6.3.1.04,12]dodeca-1(11),2,4,6,8(12),9-hexaene

2-ethyl-3-methyl-2λ4-thiatricyclo[6.3.1.04,12]dodeca-1(11),2,4,6,8(12),9-hexaene (PubChem CID 163800647) has the molecular formula C14H14S and a molecular weight of 214.33 g/mol. Its IUPAC name is 2-ethyl-3-methyl-2λ4-thiatricyclo[6.3.1.04,12]dodeca-1(11),2,4,6,8(12),9-hexaene.

Molecular Properties

Compound Name2-ethyl-3-methyl-2λ4-thiatricyclo[6.3.1.04,12]dodeca-1(11),2,4,6,8(12),9-hexaene
PubChem CID163800647
Molecular FormulaC14H14S
Molecular Weight214.33 g/mol
Exact Mass214.08
IUPAC Name2-ethyl-3-methyl-2λ4-thiatricyclo[6.3.1.04,12]dodeca-1(11),2,4,6,8(12),9-hexaene
SMILESCCS1=C(C)c2cccc3cccc1c23
InChIInChI=1S/C14H14S/c1-3-15-10(2)12-8-4-6-11-7-5-9-13(15)14(11)12/h4-9H,3H2,1-2H3
InChIKeyNEQRCCYMHBWZCL-UHFFFAOYSA-N
XLogP4.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-methyl-2λ4-thiatricyclo[6.3.1.04,12]dodeca-1(11),2,4,6,8(12),9-hexaene?
The IUPAC name of 2-ethyl-3-methyl-2λ4-thiatricyclo[6.3.1.04,12]dodeca-1(11),2,4,6,8(12),9-hexaene (CID 163800647) is 2-ethyl-3-methyl-2λ4-thiatricyclo[6.3.1.04,12]dodeca-1(11),2,4,6,8(12),9-hexaene.
What is the SMILES notation for 2-ethyl-3-methyl-2λ4-thiatricyclo[6.3.1.04,12]dodeca-1(11),2,4,6,8(12),9-hexaene?
The canonical SMILES for 2-ethyl-3-methyl-2λ4-thiatricyclo[6.3.1.04,12]dodeca-1(11),2,4,6,8(12),9-hexaene is CCS1=C(C)c2cccc3cccc1c23.
What is the InChIKey of 2-ethyl-3-methyl-2λ4-thiatricyclo[6.3.1.04,12]dodeca-1(11),2,4,6,8(12),9-hexaene?
The InChIKey is NEQRCCYMHBWZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14S/c1-3-15-10(2)12-8-4-6-11-7-5-9-13(15)14(11)12/h4-9H,3H2,1-2H3.
What are the key properties of 2-ethyl-3-methyl-2λ4-thiatricyclo[6.3.1.04,12]dodeca-1(11),2,4,6,8(12),9-hexaene?
2-ethyl-3-methyl-2λ4-thiatricyclo[6.3.1.04,12]dodeca-1(11),2,4,6,8(12),9-hexaene has a molecular weight of 214.33 g/mol, XLogP of 4.04, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-methyl-2λ4-thiatricyclo[6.3.1.04,12]dodeca-1(11),2,4,6,8(12),9-hexaene is sourced from PubChem (CID 163800647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).