2,2,2-trifluoroethyl 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate

C12H14F3NO4S2 — CID 119104301

IUPAC2,2,2-trifluoroethyl 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate
SMILESO=C(OCC(F)(F)F)N1CCC(c2cccs2)S(=O)(=O)CC1
InChIInChI=1S/C12H14F3NO4S2/c13-12(14,15)8-20-11(17)16-4-3-10(9-2-1-6-21-9)22(18,19)7-5-16/h1-2,6,10H,3-5,7-8H2
InChIKeyWSNJVOGBMHSGOS-UHFFFAOYSA-N
MW357.38 g/mol
LogP2.61
Rot. Bonds2

About 2,2,2-trifluoroethyl 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate

2,2,2-trifluoroethyl 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate (PubChem CID 119104301) has the molecular formula C12H14F3NO4S2 and a molecular weight of 357.38 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate
PubChem CID119104301
Molecular FormulaC12H14F3NO4S2
Molecular Weight357.38 g/mol
Exact Mass357.03
IUPAC Name2,2,2-trifluoroethyl 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate
SMILESO=C(OCC(F)(F)F)N1CCC(c2cccs2)S(=O)(=O)CC1
InChIInChI=1S/C12H14F3NO4S2/c13-12(14,15)8-20-11(17)16-4-3-10(9-2-1-6-21-9)22(18,19)7-5-16/h1-2,6,10H,3-5,7-8H2
InChIKeyWSNJVOGBMHSGOS-UHFFFAOYSA-N
XLogP2.61
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,2,2-trifluoroethyl 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate with MolForge

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Related Compounds

Ethyl 7-(thiophen-2-yl)-1,4-thiazepane-4-carboxylate
CID 90632758
Methyl 7-thiophen-2-yl-1,4-thiazepane-4-carboxylate
CID 155511200
Ethyl 1-oxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate
CID 155549741
ethyl (7S)-7-(thiophen-2-yl)-1,4-thiazepane-4-carboxylate
CID 100042081
methyl (7S)-7-(thiophen-2-yl)-1,4-thiazepane-4-carboxylate
CID 145714287
1-[(7S)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-3,3,3-trifluoropropan-1-one
CID 129357978
2,2,2-trifluoroethyl N-methyl-N-(2-thiophen-2-ylethyl)carbamate
CID 79039712
2,2,2-trifluoroethyl N-methyl-N-(1-thiophen-2-ylpropan-2-yl)carbamate
CID 79487370
1-(1,1-Dioxido-7-(thiophen-2-yl)-1,4-thiazepan-4-yl)-3,3,3-trifluoropropan-1-one
CID 121021478
7-(Thiophen-2-yl)-4-((3,3,3-trifluoropropyl)sulfonyl)-1,4-thiazepane 1,1-dioxide
CID 121191753
2,2,2-trifluoroethyl (7S)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate
CID 129357820
2,2,2-trifluoroethyl (7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate
CID 129357821

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate (CID 119104301) is 2,2,2-trifluoroethyl 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate is O=C(OCC(F)(F)F)N1CCC(c2cccs2)S(=O)(=O)CC1.
What is the InChIKey of 2,2,2-trifluoroethyl 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate?
The InChIKey is WSNJVOGBMHSGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO4S2/c13-12(14,15)8-20-11(17)16-4-3-10(9-2-1-6-21-9)22(18,19)7-5-16/h1-2,6,10H,3-5,7-8H2.
What are the key properties of 2,2,2-trifluoroethyl 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate?
2,2,2-trifluoroethyl 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate has a molecular weight of 357.38 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate is sourced from PubChem (CID 119104301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).