(2,3-dimethyl-1,4-dithiepan-2-yl) 2-(trifluoromethyl)prop-2-enoate

C11H15F3O2S2 — CID 58105861

IUPAC(2,3-dimethyl-1,4-dithiepan-2-yl) 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC1(C)SCCCSC1C)C(F)(F)F
InChIInChI=1S/C11H15F3O2S2/c1-7(11(12,13)14)9(15)16-10(3)8(2)17-5-4-6-18-10/h8H,1,4-6H2,2-3H3
InChIKeyUZOWWYIDZJNMQG-UHFFFAOYSA-N
MW300.37 g/mol
LogP3.62
Rot. Bonds2

About (2,3-dimethyl-1,4-dithiepan-2-yl) 2-(trifluoromethyl)prop-2-enoate

(2,3-dimethyl-1,4-dithiepan-2-yl) 2-(trifluoromethyl)prop-2-enoate (PubChem CID 58105861) has the molecular formula C11H15F3O2S2 and a molecular weight of 300.37 g/mol. Its IUPAC name is (2,3-dimethyl-1,4-dithiepan-2-yl) 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name(2,3-dimethyl-1,4-dithiepan-2-yl) 2-(trifluoromethyl)prop-2-enoate
PubChem CID58105861
Molecular FormulaC11H15F3O2S2
Molecular Weight300.37 g/mol
Exact Mass300.05
IUPAC Name(2,3-dimethyl-1,4-dithiepan-2-yl) 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC1(C)SCCCSC1C)C(F)(F)F
InChIInChI=1S/C11H15F3O2S2/c1-7(11(12,13)14)9(15)16-10(3)8(2)17-5-4-6-18-10/h8H,1,4-6H2,2-3H3
InChIKeyUZOWWYIDZJNMQG-UHFFFAOYSA-N
XLogP3.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3-dimethyl-1,4-dithiepan-2-yl) 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of (2,3-dimethyl-1,4-dithiepan-2-yl) 2-(trifluoromethyl)prop-2-enoate (CID 58105861) is (2,3-dimethyl-1,4-dithiepan-2-yl) 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for (2,3-dimethyl-1,4-dithiepan-2-yl) 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for (2,3-dimethyl-1,4-dithiepan-2-yl) 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC1(C)SCCCSC1C)C(F)(F)F.
What is the InChIKey of (2,3-dimethyl-1,4-dithiepan-2-yl) 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is UZOWWYIDZJNMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3O2S2/c1-7(11(12,13)14)9(15)16-10(3)8(2)17-5-4-6-18-10/h8H,1,4-6H2,2-3H3.
What are the key properties of (2,3-dimethyl-1,4-dithiepan-2-yl) 2-(trifluoromethyl)prop-2-enoate?
(2,3-dimethyl-1,4-dithiepan-2-yl) 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 300.37 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethyl-1,4-dithiepan-2-yl) 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 58105861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).