1-(1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-4-yl)-2,2,2-trifluoroethanone

C9H8F3NO3S2 — CID 168889875

IUPAC1-(1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-4-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1CCS(=O)(=O)c2ccsc2C1)C(F)(F)F
InChIInChI=1S/C9H8F3NO3S2/c10-9(11,12)8(14)13-2-4-18(15,16)7-1-3-17-6(7)5-13/h1,3H,2,4-5H2
InChIKeyKPDIDRMLZKRWQP-UHFFFAOYSA-N
MW299.30 g/mol
LogP1.43
Rot. Bonds

About 1-(1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-4-yl)-2,2,2-trifluoroethanone

1-(1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-4-yl)-2,2,2-trifluoroethanone (PubChem CID 168889875) has the molecular formula C9H8F3NO3S2 and a molecular weight of 299.30 g/mol. Its IUPAC name is 1-(1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-4-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-4-yl)-2,2,2-trifluoroethanone
PubChem CID168889875
Molecular FormulaC9H8F3NO3S2
Molecular Weight299.30 g/mol
Exact Mass298.99
IUPAC Name1-(1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-4-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1CCS(=O)(=O)c2ccsc2C1)C(F)(F)F
InChIInChI=1S/C9H8F3NO3S2/c10-9(11,12)8(14)13-2-4-18(15,16)7-1-3-17-6(7)5-13/h1,3H,2,4-5H2
InChIKeyKPDIDRMLZKRWQP-UHFFFAOYSA-N
XLogP1.43
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,2-difluoroethyl)-3-(difluoromethylsulfonyl)-N-propylthiophene-2-carboxamide
CID 56783718
3-Methylsulfonyl-1-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)propan-1-one
CID 84583670
1-[(7S)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-3,3,3-trifluoropropan-1-one
CID 129357978
1-(7-bromo-1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-4-yl)-2,2,2-trifluoroethanone
CID 168889404
1-(1,1-dihydroxy-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-4-yl)-2,2,2-trifluoroethanone
CID 169716484
1-(7-bromo-1,1-dihydroxy-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-4-yl)-2,2,2-trifluoroethanone
CID 169718753
1,1-dioxo-4-(2,2,2-trifluoroethyl)-7-[(3E)-3-(trifluoromethyl)penta-1,3-dien-2-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 169858349
4-methyl-1,1-dioxo-7-[(3E)-3-(trifluoromethyl)penta-1,3-dien-2-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 169858682
2,2,2-Trifluoro-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 62491268
N-ethyl-2,2,2-trifluoro-N-(thiophen-2-ylmethyl)acetamide
CID 62733548
2,2,2-trifluoro-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 62734871
N-ethyl-2,2-difluoro-N-(thiophen-2-ylmethyl)acetamide
CID 103514741

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-4-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-4-yl)-2,2,2-trifluoroethanone (CID 168889875) is 1-(1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-4-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-4-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-4-yl)-2,2,2-trifluoroethanone is O=C(N1CCS(=O)(=O)c2ccsc2C1)C(F)(F)F.
What is the InChIKey of 1-(1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-4-yl)-2,2,2-trifluoroethanone?
The InChIKey is KPDIDRMLZKRWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO3S2/c10-9(11,12)8(14)13-2-4-18(15,16)7-1-3-17-6(7)5-13/h1,3H,2,4-5H2.
What are the key properties of 1-(1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-4-yl)-2,2,2-trifluoroethanone?
1-(1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-4-yl)-2,2,2-trifluoroethanone has a molecular weight of 299.30 g/mol, XLogP of 1.43, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-4-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 168889875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).