3,3,3-trifluoro-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one

C12H14F3NOS2 — CID 90632885

IUPAC3,3,3-trifluoro-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one
SMILESO=C(CC(F)(F)F)N1CCSC(c2cccs2)CC1
InChIInChI=1S/C12H14F3NOS2/c13-12(14,15)8-11(17)16-4-3-10(19-7-5-16)9-2-1-6-18-9/h1-2,6,10H,3-5,7-8H2
InChIKeyRPNOJLGLRZGRCZ-UHFFFAOYSA-N
MW309.38 g/mol
LogP3.71
Rot. Bonds2

About 3,3,3-trifluoro-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one

3,3,3-trifluoro-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one (PubChem CID 90632885) has the molecular formula C12H14F3NOS2 and a molecular weight of 309.38 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one
PubChem CID90632885
Molecular FormulaC12H14F3NOS2
Molecular Weight309.38 g/mol
Exact Mass309.05
IUPAC Name3,3,3-trifluoro-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one
SMILESO=C(CC(F)(F)F)N1CCSC(c2cccs2)CC1
InChIInChI=1S/C12H14F3NOS2/c13-12(14,15)8-11(17)16-4-3-10(19-7-5-16)9-2-1-6-18-9/h1-2,6,10H,3-5,7-8H2
InChIKeyRPNOJLGLRZGRCZ-UHFFFAOYSA-N
XLogP3.71
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-{[(Thien-2-ylmethyl)thio]acetyl}pyrrolidine
CID 3240804
1-[7-(Thiophen-2-yl)-1,4-thiazepan-4-yl]ethan-1-one
CID 90632626
4-Cyclopropanecarbonyl-7-(thiophen-2-yl)-1,4-thiazepane
CID 90632636
Cyclopentyl(7-(thiophen-2-yl)-1,4-thiazepan-4-yl)methanone
CID 90632637
Methyl 7-thiophen-2-yl-1,4-thiazepane-4-carboxylate
CID 155511200
1-[3-(2-Thienyl)acryloyl]azepane
CID 903202
1-(Azepan-1-yl)-2-thiophen-2-ylethanone
CID 4529068
2,2,2-trifluoro-N-[2-(thiophen-2-yl)ethyl]acetamide
CID 57130484
methyl (7S)-7-(thiophen-2-yl)-1,4-thiazepane-4-carboxylate
CID 145714287
1-[(7S)-7-(thiophen-2-yl)-6,7-dihydro-1,4-thiazepin-4(5H)-yl]ethan-1-one
CID 145714288
N-[(2S)-1,1,1-trifluoro-3-thiophen-2-ylpropan-2-yl]acetamide
CID 134967095
1-[(4S)-4-(dimethylamino)azepan-1-yl]-3-thiophen-2-ylpropan-1-one
CID 95726421

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one (CID 90632885) is 3,3,3-trifluoro-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one is O=C(CC(F)(F)F)N1CCSC(c2cccs2)CC1.
What is the InChIKey of 3,3,3-trifluoro-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one?
The InChIKey is RPNOJLGLRZGRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NOS2/c13-12(14,15)8-11(17)16-4-3-10(19-7-5-16)9-2-1-6-18-9/h1-2,6,10H,3-5,7-8H2.
What are the key properties of 3,3,3-trifluoro-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one?
3,3,3-trifluoro-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one has a molecular weight of 309.38 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one is sourced from PubChem (CID 90632885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).