3,5-dihydro-2H-1,4-dithiepin-3-yl 2-(trifluoromethyl)prop-2-enoate

C9H9F3O2S2 — CID 143850715

IUPAC3,5-dihydro-2H-1,4-dithiepin-3-yl 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC1CSC=CCS1)C(F)(F)F
InChIInChI=1S/C9H9F3O2S2/c1-6(9(10,11)12)8(13)14-7-5-15-3-2-4-16-7/h2-3,7H,1,4-5H2
InChIKeyNRLFVZGJWNVPNT-UHFFFAOYSA-N
MW270.30 g/mol
LogP2.97
Rot. Bonds2

About 3,5-dihydro-2H-1,4-dithiepin-3-yl 2-(trifluoromethyl)prop-2-enoate

3,5-dihydro-2H-1,4-dithiepin-3-yl 2-(trifluoromethyl)prop-2-enoate (PubChem CID 143850715) has the molecular formula C9H9F3O2S2 and a molecular weight of 270.30 g/mol. Its IUPAC name is 3,5-dihydro-2H-1,4-dithiepin-3-yl 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name3,5-dihydro-2H-1,4-dithiepin-3-yl 2-(trifluoromethyl)prop-2-enoate
PubChem CID143850715
Molecular FormulaC9H9F3O2S2
Molecular Weight270.30 g/mol
Exact Mass270.00
IUPAC Name3,5-dihydro-2H-1,4-dithiepin-3-yl 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC1CSC=CCS1)C(F)(F)F
InChIInChI=1S/C9H9F3O2S2/c1-6(9(10,11)12)8(13)14-7-5-15-3-2-4-16-7/h2-3,7H,1,4-5H2
InChIKeyNRLFVZGJWNVPNT-UHFFFAOYSA-N
XLogP2.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 52.97
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 3,5-dihydro-2H-1,4-dithiepin-3-yl 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of 3,5-dihydro-2H-1,4-dithiepin-3-yl 2-(trifluoromethyl)prop-2-enoate (CID 143850715) is 3,5-dihydro-2H-1,4-dithiepin-3-yl 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for 3,5-dihydro-2H-1,4-dithiepin-3-yl 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for 3,5-dihydro-2H-1,4-dithiepin-3-yl 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC1CSC=CCS1)C(F)(F)F.
What is the InChIKey of 3,5-dihydro-2H-1,4-dithiepin-3-yl 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is NRLFVZGJWNVPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O2S2/c1-6(9(10,11)12)8(13)14-7-5-15-3-2-4-16-7/h2-3,7H,1,4-5H2.
What are the key properties of 3,5-dihydro-2H-1,4-dithiepin-3-yl 2-(trifluoromethyl)prop-2-enoate?
3,5-dihydro-2H-1,4-dithiepin-3-yl 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 270.30 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydro-2H-1,4-dithiepin-3-yl 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 143850715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).