4-[(4-bromophenyl)-fluoromethyl]thiane

C12H14BrFS — CID 115052569

IUPAC4-[(4-bromophenyl)-fluoromethyl]thiane
SMILESFC(c1ccc(Br)cc1)C1CCSCC1
InChIInChI=1S/C12H14BrFS/c13-11-3-1-9(2-4-11)12(14)10-5-7-15-8-6-10/h1-4,10,12H,5-8H2
InChIKeyOMEOFCOVCKYPPP-UHFFFAOYSA-N
MW289.21 g/mol
LogP4.60
Rot. Bonds2

About 4-[(4-bromophenyl)-fluoromethyl]thiane

4-[(4-bromophenyl)-fluoromethyl]thiane (PubChem CID 115052569) has the molecular formula C12H14BrFS and a molecular weight of 289.21 g/mol. Its IUPAC name is 4-[(4-bromophenyl)-fluoromethyl]thiane.

Molecular Properties

Compound Name4-[(4-bromophenyl)-fluoromethyl]thiane
PubChem CID115052569
Molecular FormulaC12H14BrFS
Molecular Weight289.21 g/mol
Exact Mass288.00
IUPAC Name4-[(4-bromophenyl)-fluoromethyl]thiane
SMILESFC(c1ccc(Br)cc1)C1CCSCC1
InChIInChI=1S/C12H14BrFS/c13-11-3-1-9(2-4-11)12(14)10-5-7-15-8-6-10/h1-4,10,12H,5-8H2
InChIKeyOMEOFCOVCKYPPP-UHFFFAOYSA-N
XLogP4.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.21
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-bromo-4-[cyclopentyl(fluoro)methyl]benzene
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4-[(4-bromophenyl)-fluoromethyl]piperidine
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4-[3-(4-bromophenyl)-3-(2-methylphenyl)-1-nitrosopropyl]thiane
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[4-[cyclopropyl(fluoro)methyl]phenyl]methanamine
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2-(3-bromophenyl)-2-(thian-4-yl)ethanamine
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1-(4-bromophenyl)-3-(thian-4-yl)propan-2-ol
CID 105077414
N-[2-(4-bromophenyl)propan-2-yl]thian-4-amine
CID 43740869
CID 156792861
CID 156792861
N-[(4-bromophenyl)-cyclopropylmethyl]ethanamine
CID 43488686
3-amino-2-(4-bromophenyl)-1-cyclopropylpropan-1-ol
CID 65186501
1-bromo-4-[4-(difluoromethyl)phenyl]benzene
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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)-fluoromethyl]thiane?
The IUPAC name of 4-[(4-bromophenyl)-fluoromethyl]thiane (CID 115052569) is 4-[(4-bromophenyl)-fluoromethyl]thiane.
What is the SMILES notation for 4-[(4-bromophenyl)-fluoromethyl]thiane?
The canonical SMILES for 4-[(4-bromophenyl)-fluoromethyl]thiane is FC(c1ccc(Br)cc1)C1CCSCC1.
What is the InChIKey of 4-[(4-bromophenyl)-fluoromethyl]thiane?
The InChIKey is OMEOFCOVCKYPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFS/c13-11-3-1-9(2-4-11)12(14)10-5-7-15-8-6-10/h1-4,10,12H,5-8H2.
What are the key properties of 4-[(4-bromophenyl)-fluoromethyl]thiane?
4-[(4-bromophenyl)-fluoromethyl]thiane has a molecular weight of 289.21 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)-fluoromethyl]thiane is sourced from PubChem (CID 115052569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).