1-(5-bromo-2-chlorophenyl)-2-(thian-4-yl)ethanone

C13H14BrClOS — CID 83135686

IUPAC1-(5-bromo-2-chlorophenyl)-2-(thian-4-yl)ethanone
SMILESO=C(CC1CCSCC1)c1cc(Br)ccc1Cl
InChIInChI=1S/C13H14BrClOS/c14-10-1-2-12(15)11(8-10)13(16)7-9-3-5-17-6-4-9/h1-2,8-9H,3-7H2
InChIKeyUSVJVOMEYWTSGM-UHFFFAOYSA-N
MW333.68 g/mol
LogP4.82
Rot. Bonds3

About 1-(5-bromo-2-chlorophenyl)-2-(thian-4-yl)ethanone

1-(5-bromo-2-chlorophenyl)-2-(thian-4-yl)ethanone (PubChem CID 83135686) has the molecular formula C13H14BrClOS and a molecular weight of 333.68 g/mol. Its IUPAC name is 1-(5-bromo-2-chlorophenyl)-2-(thian-4-yl)ethanone.

Molecular Properties

Compound Name1-(5-bromo-2-chlorophenyl)-2-(thian-4-yl)ethanone
PubChem CID83135686
Molecular FormulaC13H14BrClOS
Molecular Weight333.68 g/mol
Exact Mass331.96
IUPAC Name1-(5-bromo-2-chlorophenyl)-2-(thian-4-yl)ethanone
SMILESO=C(CC1CCSCC1)c1cc(Br)ccc1Cl
InChIInChI=1S/C13H14BrClOS/c14-10-1-2-12(15)11(8-10)13(16)7-9-3-5-17-6-4-9/h1-2,8-9H,3-7H2
InChIKeyUSVJVOMEYWTSGM-UHFFFAOYSA-N
XLogP4.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.68
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromophenyl)-2-(thian-4-yl)ethanone
CID 83136559
1-(2,5-dichlorothiophen-3-yl)-2-(thian-4-yl)ethanone
CID 107962795
1-(5-bromo-2-chlorophenyl)-2-chloroethanone
CID 79018243
4-bromo-2-[[2-(thian-4-yl)acetyl]amino]benzoic acid
CID 83145281
5-bromo-2-chloro-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]benzamide
CID 91814232
5-bromo-2-hydroxy-N-(thian-4-ylmethyl)benzamide
CID 113235380
N-(3-amino-4-chlorophenyl)-2-(thian-4-yl)acetamide
CID 83144848
1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-(thian-4-yl)ethanone
CID 106971869
1-(5-bromo-2-chlorophenyl)-2-(2-chloro-4-methylphenyl)ethanone
CID 106865270
5-bromo-2-chloro-N-(cyclobutylmethyl)benzamide
CID 38655696
N-(5-bromo-2-chlorophenyl)-2-cyclobutylacetamide
CID 103707266
N-(5-carbamothioyl-2-chlorophenyl)-2-(thian-4-yl)acetamide
CID 83137569

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-chlorophenyl)-2-(thian-4-yl)ethanone?
The IUPAC name of 1-(5-bromo-2-chlorophenyl)-2-(thian-4-yl)ethanone (CID 83135686) is 1-(5-bromo-2-chlorophenyl)-2-(thian-4-yl)ethanone.
What is the SMILES notation for 1-(5-bromo-2-chlorophenyl)-2-(thian-4-yl)ethanone?
The canonical SMILES for 1-(5-bromo-2-chlorophenyl)-2-(thian-4-yl)ethanone is O=C(CC1CCSCC1)c1cc(Br)ccc1Cl.
What is the InChIKey of 1-(5-bromo-2-chlorophenyl)-2-(thian-4-yl)ethanone?
The InChIKey is USVJVOMEYWTSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClOS/c14-10-1-2-12(15)11(8-10)13(16)7-9-3-5-17-6-4-9/h1-2,8-9H,3-7H2.
What are the key properties of 1-(5-bromo-2-chlorophenyl)-2-(thian-4-yl)ethanone?
1-(5-bromo-2-chlorophenyl)-2-(thian-4-yl)ethanone has a molecular weight of 333.68 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-chlorophenyl)-2-(thian-4-yl)ethanone is sourced from PubChem (CID 83135686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).