1,2-dimethyl-1-(4-methylcyclohepta-1,3,6-trien-1-yl)thiirane

C12H18S — CID 90906393

IUPAC1,2-dimethyl-1-(4-methylcyclohepta-1,3,6-trien-1-yl)thiirane
SMILESCC1=CC=C(S2(C)CC2C)C=CC1
InChIInChI=1S/C12H18S/c1-10-5-4-6-12(8-7-10)13(3)9-11(13)2/h4,6-8,11H,5,9H2,1-3H3
InChIKeyAZKDLLOXLSPLFL-UHFFFAOYSA-N
MW194.34 g/mol
LogP3.61
Rot. Bonds1

About 1,2-dimethyl-1-(4-methylcyclohepta-1,3,6-trien-1-yl)thiirane

1,2-dimethyl-1-(4-methylcyclohepta-1,3,6-trien-1-yl)thiirane (PubChem CID 90906393) has the molecular formula C12H18S and a molecular weight of 194.34 g/mol. Its IUPAC name is 1,2-dimethyl-1-(4-methylcyclohepta-1,3,6-trien-1-yl)thiirane.

Molecular Properties

Compound Name1,2-dimethyl-1-(4-methylcyclohepta-1,3,6-trien-1-yl)thiirane
PubChem CID90906393
Molecular FormulaC12H18S
Molecular Weight194.34 g/mol
Exact Mass194.11
IUPAC Name1,2-dimethyl-1-(4-methylcyclohepta-1,3,6-trien-1-yl)thiirane
SMILESCC1=CC=C(S2(C)CC2C)C=CC1
InChIInChI=1S/C12H18S/c1-10-5-4-6-12(8-7-10)13(3)9-11(13)2/h4,6-8,11H,5,9H2,1-3H3
InChIKeyAZKDLLOXLSPLFL-UHFFFAOYSA-N
XLogP3.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.34
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-(4-methylcyclohepta-1,3,6-trien-1-yl)thiirane?
The IUPAC name of 1,2-dimethyl-1-(4-methylcyclohepta-1,3,6-trien-1-yl)thiirane (CID 90906393) is 1,2-dimethyl-1-(4-methylcyclohepta-1,3,6-trien-1-yl)thiirane.
What is the SMILES notation for 1,2-dimethyl-1-(4-methylcyclohepta-1,3,6-trien-1-yl)thiirane?
The canonical SMILES for 1,2-dimethyl-1-(4-methylcyclohepta-1,3,6-trien-1-yl)thiirane is CC1=CC=C(S2(C)CC2C)C=CC1.
What is the InChIKey of 1,2-dimethyl-1-(4-methylcyclohepta-1,3,6-trien-1-yl)thiirane?
The InChIKey is AZKDLLOXLSPLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18S/c1-10-5-4-6-12(8-7-10)13(3)9-11(13)2/h4,6-8,11H,5,9H2,1-3H3.
What are the key properties of 1,2-dimethyl-1-(4-methylcyclohepta-1,3,6-trien-1-yl)thiirane?
1,2-dimethyl-1-(4-methylcyclohepta-1,3,6-trien-1-yl)thiirane has a molecular weight of 194.34 g/mol, XLogP of 3.61, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-(4-methylcyclohepta-1,3,6-trien-1-yl)thiirane is sourced from PubChem (CID 90906393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).