5,5-dimethyl-2,3-dihydrocyclohepta[c]pyrrole-1-thione;ethane

C13H19NS — CID 143500190

IUPAC5,5-dimethyl-2,3-dihydrocyclohepta[c]pyrrole-1-thione;ethane
SMILESCC.CC1(C)C=CC=C2C(=S)NCC2=C1
InChIInChI=1S/C11H13NS.C2H6/c1-11(2)5-3-4-9-8(6-11)7-12-10(9)13;1-2/h3-6H,7H2,1-2H3,(H,12,13);1-2H3
InChIKeyOEAZKEQBQAHHFD-UHFFFAOYSA-N
MW221.37 g/mol
LogP3.39
Rot. Bonds

About 5,5-dimethyl-2,3-dihydrocyclohepta[c]pyrrole-1-thione;ethane

5,5-dimethyl-2,3-dihydrocyclohepta[c]pyrrole-1-thione;ethane (PubChem CID 143500190) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is 5,5-dimethyl-2,3-dihydrocyclohepta[c]pyrrole-1-thione;ethane.

Molecular Properties

Compound Name5,5-dimethyl-2,3-dihydrocyclohepta[c]pyrrole-1-thione;ethane
PubChem CID143500190
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC Name5,5-dimethyl-2,3-dihydrocyclohepta[c]pyrrole-1-thione;ethane
SMILESCC.CC1(C)C=CC=C2C(=S)NCC2=C1
InChIInChI=1S/C11H13NS.C2H6/c1-11(2)5-3-4-9-8(6-11)7-12-10(9)13;1-2/h3-6H,7H2,1-2H3,(H,12,13);1-2H3
InChIKeyOEAZKEQBQAHHFD-UHFFFAOYSA-N
XLogP3.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2,3-dihydrocyclohepta[c]pyrrole-1-thione;ethane?
The IUPAC name of 5,5-dimethyl-2,3-dihydrocyclohepta[c]pyrrole-1-thione;ethane (CID 143500190) is 5,5-dimethyl-2,3-dihydrocyclohepta[c]pyrrole-1-thione;ethane.
What is the SMILES notation for 5,5-dimethyl-2,3-dihydrocyclohepta[c]pyrrole-1-thione;ethane?
The canonical SMILES for 5,5-dimethyl-2,3-dihydrocyclohepta[c]pyrrole-1-thione;ethane is CC.CC1(C)C=CC=C2C(=S)NCC2=C1.
What is the InChIKey of 5,5-dimethyl-2,3-dihydrocyclohepta[c]pyrrole-1-thione;ethane?
The InChIKey is OEAZKEQBQAHHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NS.C2H6/c1-11(2)5-3-4-9-8(6-11)7-12-10(9)13;1-2/h3-6H,7H2,1-2H3,(H,12,13);1-2H3.
What are the key properties of 5,5-dimethyl-2,3-dihydrocyclohepta[c]pyrrole-1-thione;ethane?
5,5-dimethyl-2,3-dihydrocyclohepta[c]pyrrole-1-thione;ethane has a molecular weight of 221.37 g/mol, XLogP of 3.39, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2,3-dihydrocyclohepta[c]pyrrole-1-thione;ethane is sourced from PubChem (CID 143500190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).