1-[(7S)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-3,3,3-trifluoropropan-1-one

C12H14F3NO3S2 — CID 129357978

IUPAC1-[(7S)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)N1CC[C@@H](c2cccs2)S(=O)(=O)CC1
InChIInChI=1S/C12H14F3NO3S2/c13-12(14,15)8-11(17)16-4-3-10(9-2-1-6-20-9)21(18,19)7-5-16/h1-2,6,10H,3-5,7-8H2/t10-/m0/s1
InChIKeyZFRRVBFOLZXEMO-JTQLQIEISA-N
MW341.38 g/mol
LogP2.39
Rot. Bonds2

About 1-[(7S)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-3,3,3-trifluoropropan-1-one

1-[(7S)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 129357978) has the molecular formula C12H14F3NO3S2 and a molecular weight of 341.38 g/mol. Its IUPAC name is 1-[(7S)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-[(7S)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-3,3,3-trifluoropropan-1-one
PubChem CID129357978
Molecular FormulaC12H14F3NO3S2
Molecular Weight341.38 g/mol
Exact Mass341.04
IUPAC Name1-[(7S)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)N1CC[C@@H](c2cccs2)S(=O)(=O)CC1
InChIInChI=1S/C12H14F3NO3S2/c13-12(14,15)8-11(17)16-4-3-10(9-2-1-6-20-9)21(18,19)7-5-16/h1-2,6,10H,3-5,7-8H2/t10-/m0/s1
InChIKeyZFRRVBFOLZXEMO-JTQLQIEISA-N
XLogP2.39
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(7S)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-3,3,3-trifluoropropan-1-one with MolForge

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Related Compounds

1-[7-(Thiophen-2-yl)-1,4-thiazepan-4-yl]ethan-1-one
CID 90632626
1-[(7S)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]-3-(5-methylthiophen-2-yl)propan-1-one
CID 164632877
2,2,2aTrifluoroaNamethylaNa[1a(thiophena2ayl)propana2ayl]acetamide
CID 79487463
2,2,3,3,3-pentafluoro-N-methyl-N-(1-thiophen-2-ylpropan-2-yl)propanamide
CID 108095312
2,2,2-trifluoro-N-methyl-N-(2-thiophen-2-ylethyl)acetamide
CID 79036747
1-(1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-4-yl)-2,2,2-trifluoroethanone
CID 168889875
5-[2-(3,3,3-Trifluoropropanoylamino)ethyl]thiophene-2-sulfonyl chloride
CID 43097912
5-[2-Oxo-2-[propyl(2,2,2-trifluoroethyl)amino]ethyl]thiophene-2-sulfonyl chloride
CID 65370442
5-[2-[Methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]thiophene-2-sulfonyl chloride
CID 65371912
5-[2-[Ethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]thiophene-2-sulfonyl chloride
CID 65372549
5-[2-Oxo-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]ethyl]thiophene-2-sulfonyl chloride
CID 65372919
5-[2-[Methyl(3,3,3-trifluoropropyl)amino]-2-oxoethyl]thiophene-2-sulfonyl chloride
CID 65545305

Frequently Asked Questions

What is the IUPAC name of 1-[(7S)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-[(7S)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-3,3,3-trifluoropropan-1-one (CID 129357978) is 1-[(7S)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-3,3,3-trifluoropropan-1-one.
What is the SMILES notation for 1-[(7S)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-[(7S)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-3,3,3-trifluoropropan-1-one is O=C(CC(F)(F)F)N1CC[C@@H](c2cccs2)S(=O)(=O)CC1.
What is the InChIKey of 1-[(7S)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-3,3,3-trifluoropropan-1-one?
The InChIKey is ZFRRVBFOLZXEMO-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14F3NO3S2/c13-12(14,15)8-11(17)16-4-3-10(9-2-1-6-20-9)21(18,19)7-5-16/h1-2,6,10H,3-5,7-8H2/t10-/m0/s1.
What are the key properties of 1-[(7S)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-3,3,3-trifluoropropan-1-one?
1-[(7S)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 341.38 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7S)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 129357978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).