(4-bromophenyl)-(thian-2-yl)methanone

C12H13BrOS — CID 80596285

IUPAC(4-bromophenyl)-(thian-2-yl)methanone
SMILESO=C(c1ccc(Br)cc1)C1CCCCS1
InChIInChI=1S/C12H13BrOS/c13-10-6-4-9(5-7-10)12(14)11-3-1-2-8-15-11/h4-7,11H,1-3,8H2
InChIKeyACSHIZWVPMEGTH-UHFFFAOYSA-N
MW285.21 g/mol
LogP3.92
Rot. Bonds2

About (4-bromophenyl)-(thian-2-yl)methanone

(4-bromophenyl)-(thian-2-yl)methanone (PubChem CID 80596285) has the molecular formula C12H13BrOS and a molecular weight of 285.21 g/mol. Its IUPAC name is (4-bromophenyl)-(thian-2-yl)methanone.

Molecular Properties

Compound Name(4-bromophenyl)-(thian-2-yl)methanone
PubChem CID80596285
Molecular FormulaC12H13BrOS
Molecular Weight285.21 g/mol
Exact Mass283.99
IUPAC Name(4-bromophenyl)-(thian-2-yl)methanone
SMILESO=C(c1ccc(Br)cc1)C1CCCCS1
InChIInChI=1S/C12H13BrOS/c13-10-6-4-9(5-7-10)12(14)11-3-1-2-8-15-11/h4-7,11H,1-3,8H2
InChIKeyACSHIZWVPMEGTH-UHFFFAOYSA-N
XLogP3.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.21
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-cyclopropyloxyphenyl)-(thian-2-yl)methanone
CID 114518934
(4-cyclobutylphenyl)-(thiolan-2-yl)methanone
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(2,5-dibromophenyl)-(thiolan-2-yl)methanone
CID 114373340
(4-cyclopropyloxyphenyl)-(thiolan-2-yl)methanone
CID 114518933
(4-bromophenyl)-cycloheptylmethanone
CID 63492666
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]thiopyran-6-yl-(4-bromophenyl)methanone
CID 71155154
(2-bromo-4-fluorophenyl)-(thian-2-yl)methanone
CID 80594695
(4-bromo-2-methoxyphenyl)-(thiolan-2-yl)methanone
CID 115369391
pyrimidin-5-yl(thiolan-2-yl)methanone
CID 80622174
[3-fluoro-4-(trifluoromethyl)phenyl]-(thiolan-2-yl)methanone
CID 107288246
(2-methylsulfanylphenyl)-(thian-2-yl)methanone
CID 80595138
(4-bromocyclohexyl)-(4-bromophenyl)methanone
CID 58764697

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-(thian-2-yl)methanone?
The IUPAC name of (4-bromophenyl)-(thian-2-yl)methanone (CID 80596285) is (4-bromophenyl)-(thian-2-yl)methanone.
What is the SMILES notation for (4-bromophenyl)-(thian-2-yl)methanone?
The canonical SMILES for (4-bromophenyl)-(thian-2-yl)methanone is O=C(c1ccc(Br)cc1)C1CCCCS1.
What is the InChIKey of (4-bromophenyl)-(thian-2-yl)methanone?
The InChIKey is ACSHIZWVPMEGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrOS/c13-10-6-4-9(5-7-10)12(14)11-3-1-2-8-15-11/h4-7,11H,1-3,8H2.
What are the key properties of (4-bromophenyl)-(thian-2-yl)methanone?
(4-bromophenyl)-(thian-2-yl)methanone has a molecular weight of 285.21 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-(thian-2-yl)methanone is sourced from PubChem (CID 80596285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).