(3S)-N-(3-bromo-4-fluorophenyl)thian-3-amine

C11H13BrFNS — CID 97358764

IUPAC(3S)-N-(3-bromo-4-fluorophenyl)thian-3-amine
SMILESFc1ccc(N[C@H]2CCCSC2)cc1Br
InChIInChI=1S/C11H13BrFNS/c12-10-6-8(3-4-11(10)13)14-9-2-1-5-15-7-9/h3-4,6,9,14H,1-2,5,7H2/t9-/m0/s1
InChIKeyUVFXCSWUUHHJEI-VIFPVBQESA-N
MW290.20 g/mol
LogP3.90
Rot. Bonds2

About (3S)-N-(3-bromo-4-fluorophenyl)thian-3-amine

(3S)-N-(3-bromo-4-fluorophenyl)thian-3-amine (PubChem CID 97358764) has the molecular formula C11H13BrFNS and a molecular weight of 290.20 g/mol. Its IUPAC name is (3S)-N-(3-bromo-4-fluorophenyl)thian-3-amine.

Molecular Properties

Compound Name(3S)-N-(3-bromo-4-fluorophenyl)thian-3-amine
PubChem CID97358764
Molecular FormulaC11H13BrFNS
Molecular Weight290.20 g/mol
Exact Mass288.99
IUPAC Name(3S)-N-(3-bromo-4-fluorophenyl)thian-3-amine
SMILESFc1ccc(N[C@H]2CCCSC2)cc1Br
InChIInChI=1S/C11H13BrFNS/c12-10-6-8(3-4-11(10)13)14-9-2-1-5-15-7-9/h3-4,6,9,14H,1-2,5,7H2/t9-/m0/s1
InChIKeyUVFXCSWUUHHJEI-VIFPVBQESA-N
XLogP3.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.20
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-5-(thian-3-ylamino)benzonitrile
CID 62872546
N-(3,5-difluorophenyl)thian-3-amine
CID 62871053
N-(4-bromo-3-nitrophenyl)thian-3-amine
CID 79768227
(3R)-N-(3,4-dimethylphenyl)thian-3-amine
CID 94885650
N-(3-bromo-4-fluorophenyl)-4-methylcycloheptan-1-amine
CID 104776025
N-(2,3-dihydro-1H-inden-5-yl)thian-3-amine
CID 62871773
N-(3-bromo-4-methylphenyl)thiolan-3-amine
CID 63333574
2,2-difluoro-N-(thian-3-yl)-1,3-benzodioxol-5-amine
CID 62871583
N-[4-chloro-3-(trifluoromethyl)phenyl]thian-3-amine
CID 55129445
4-(thian-3-ylamino)phenol
CID 62873090
N-(4-bromo-3-fluorophenyl)thietan-3-amine
CID 130659859
3-bromo-N-(3-ethylcyclohexyl)-4-fluoroaniline
CID 113451910

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-bromo-4-fluorophenyl)thian-3-amine?
The IUPAC name of (3S)-N-(3-bromo-4-fluorophenyl)thian-3-amine (CID 97358764) is (3S)-N-(3-bromo-4-fluorophenyl)thian-3-amine.
What is the SMILES notation for (3S)-N-(3-bromo-4-fluorophenyl)thian-3-amine?
The canonical SMILES for (3S)-N-(3-bromo-4-fluorophenyl)thian-3-amine is Fc1ccc(N[C@H]2CCCSC2)cc1Br.
What is the InChIKey of (3S)-N-(3-bromo-4-fluorophenyl)thian-3-amine?
The InChIKey is UVFXCSWUUHHJEI-VIFPVBQESA-N. The full InChI is InChI=1S/C11H13BrFNS/c12-10-6-8(3-4-11(10)13)14-9-2-1-5-15-7-9/h3-4,6,9,14H,1-2,5,7H2/t9-/m0/s1.
What are the key properties of (3S)-N-(3-bromo-4-fluorophenyl)thian-3-amine?
(3S)-N-(3-bromo-4-fluorophenyl)thian-3-amine has a molecular weight of 290.20 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-bromo-4-fluorophenyl)thian-3-amine is sourced from PubChem (CID 97358764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).