1-(3,3,3-trifluoropropyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene

C9H9F3S — CID 151119451

IUPAC1-(3,3,3-trifluoropropyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene
SMILESFC(F)(F)CCC12C=CC=CC1S2
InChIInChI=1S/C9H9F3S/c10-9(11,12)6-5-8-4-2-1-3-7(8)13-8/h1-4,7H,5-6H2
InChIKeyMRWKXLHTYKDNGJ-UHFFFAOYSA-N
MW206.23 g/mol
LogP3.31
Rot. Bonds2

About 1-(3,3,3-trifluoropropyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene

1-(3,3,3-trifluoropropyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene (PubChem CID 151119451) has the molecular formula C9H9F3S and a molecular weight of 206.23 g/mol. Its IUPAC name is 1-(3,3,3-trifluoropropyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene.

Molecular Properties

Compound Name1-(3,3,3-trifluoropropyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene
PubChem CID151119451
Molecular FormulaC9H9F3S
Molecular Weight206.23 g/mol
Exact Mass206.04
IUPAC Name1-(3,3,3-trifluoropropyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene
SMILESFC(F)(F)CCC12C=CC=CC1S2
InChIInChI=1S/C9H9F3S/c10-9(11,12)6-5-8-4-2-1-3-7(8)13-8/h1-4,7H,5-6H2
InChIKeyMRWKXLHTYKDNGJ-UHFFFAOYSA-N
XLogP3.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.23
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(3,3,3-trifluoropropyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene?
The IUPAC name of 1-(3,3,3-trifluoropropyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene (CID 151119451) is 1-(3,3,3-trifluoropropyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene.
What is the SMILES notation for 1-(3,3,3-trifluoropropyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene?
The canonical SMILES for 1-(3,3,3-trifluoropropyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene is FC(F)(F)CCC12C=CC=CC1S2.
What is the InChIKey of 1-(3,3,3-trifluoropropyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene?
The InChIKey is MRWKXLHTYKDNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3S/c10-9(11,12)6-5-8-4-2-1-3-7(8)13-8/h1-4,7H,5-6H2.
What are the key properties of 1-(3,3,3-trifluoropropyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene?
1-(3,3,3-trifluoropropyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene has a molecular weight of 206.23 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,3-trifluoropropyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene is sourced from PubChem (CID 151119451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).