1-(3-bromo-4-fluorophenyl)-3-(thian-4-yl)propan-2-one

C14H16BrFOS — CID 105083961

IUPAC1-(3-bromo-4-fluorophenyl)-3-(thian-4-yl)propan-2-one
SMILESO=C(Cc1ccc(F)c(Br)c1)CC1CCSCC1
InChIInChI=1S/C14H16BrFOS/c15-13-9-11(1-2-14(13)16)8-12(17)7-10-3-5-18-6-4-10/h1-2,9-10H,3-8H2
InChIKeyMHDJJCFCWKECSG-UHFFFAOYSA-N
MW331.25 g/mol
LogP4.23
Rot. Bonds4

About 1-(3-bromo-4-fluorophenyl)-3-(thian-4-yl)propan-2-one

1-(3-bromo-4-fluorophenyl)-3-(thian-4-yl)propan-2-one (PubChem CID 105083961) has the molecular formula C14H16BrFOS and a molecular weight of 331.25 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-3-(thian-4-yl)propan-2-one.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-3-(thian-4-yl)propan-2-one
PubChem CID105083961
Molecular FormulaC14H16BrFOS
Molecular Weight331.25 g/mol
Exact Mass330.01
IUPAC Name1-(3-bromo-4-fluorophenyl)-3-(thian-4-yl)propan-2-one
SMILESO=C(Cc1ccc(F)c(Br)c1)CC1CCSCC1
InChIInChI=1S/C14H16BrFOS/c15-13-9-11(1-2-14(13)16)8-12(17)7-10-3-5-18-6-4-10/h1-2,9-10H,3-8H2
InChIKeyMHDJJCFCWKECSG-UHFFFAOYSA-N
XLogP4.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.25
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-4-fluorophenyl)-3-(1,3-dioxolan-2-yl)propan-2-one
CID 103543625
1-(4-methylphenyl)-3-(thian-4-yl)propan-2-one
CID 105078864
1-(3-bromo-4-fluorophenyl)-3-(oxolan-2-yl)propan-2-one
CID 54971563
1-(3,5-dimethylphenyl)-3-(thian-4-yl)propan-2-one
CID 105081386
1-[4-[2-(3-bromo-4-fluorophenyl)acetyl]piperazin-1-yl]-2-cyclopentylethanone
CID 55885637
1-(3-aminocyclopentyl)-2-(3-bromo-4-fluorophenyl)ethanone
CID 116587183
2-(3-bromo-4-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone
CID 113299254
N-(4-bromo-3-fluorophenyl)-2-(thian-4-yl)acetamide
CID 80709494
1-(3-chloro-2-fluorophenyl)-3-(thian-4-yl)propan-2-one
CID 102865514
1-(3-bromo-4-fluorophenyl)-3-(prop-2-enylamino)propan-2-one
CID 116589776
2-(3-bromo-4-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone
CID 115385935
1-cyclopropyl-3-(thian-4-yl)propan-2-one
CID 83137106

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-3-(thian-4-yl)propan-2-one?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-3-(thian-4-yl)propan-2-one (CID 105083961) is 1-(3-bromo-4-fluorophenyl)-3-(thian-4-yl)propan-2-one.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-3-(thian-4-yl)propan-2-one?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-3-(thian-4-yl)propan-2-one is O=C(Cc1ccc(F)c(Br)c1)CC1CCSCC1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-3-(thian-4-yl)propan-2-one?
The InChIKey is MHDJJCFCWKECSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFOS/c15-13-9-11(1-2-14(13)16)8-12(17)7-10-3-5-18-6-4-10/h1-2,9-10H,3-8H2.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-3-(thian-4-yl)propan-2-one?
1-(3-bromo-4-fluorophenyl)-3-(thian-4-yl)propan-2-one has a molecular weight of 331.25 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-3-(thian-4-yl)propan-2-one is sourced from PubChem (CID 105083961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).