[5-bromo-2-(oxan-4-ylsulfanyl)phenyl]methanamine

C12H16BrNOS — CID 114893852

IUPAC[5-bromo-2-(oxan-4-ylsulfanyl)phenyl]methanamine
SMILESNCc1cc(Br)ccc1SC1CCOCC1
InChIInChI=1S/C12H16BrNOS/c13-10-1-2-12(9(7-10)8-14)16-11-3-5-15-6-4-11/h1-2,7,11H,3-6,8,14H2
InChIKeyPOKVHOSNLMQTFN-UHFFFAOYSA-N
MW302.24 g/mol
LogP3.18
Rot. Bonds3

About [5-bromo-2-(oxan-4-ylsulfanyl)phenyl]methanamine

[5-bromo-2-(oxan-4-ylsulfanyl)phenyl]methanamine (PubChem CID 114893852) has the molecular formula C12H16BrNOS and a molecular weight of 302.24 g/mol. Its IUPAC name is [5-bromo-2-(oxan-4-ylsulfanyl)phenyl]methanamine.

Molecular Properties

Compound Name[5-bromo-2-(oxan-4-ylsulfanyl)phenyl]methanamine
PubChem CID114893852
Molecular FormulaC12H16BrNOS
Molecular Weight302.24 g/mol
Exact Mass301.01
IUPAC Name[5-bromo-2-(oxan-4-ylsulfanyl)phenyl]methanamine
SMILESNCc1cc(Br)ccc1SC1CCOCC1
InChIInChI=1S/C12H16BrNOS/c13-10-1-2-12(9(7-10)8-14)16-11-3-5-15-6-4-11/h1-2,7,11H,3-6,8,14H2
InChIKeyPOKVHOSNLMQTFN-UHFFFAOYSA-N
XLogP3.18
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-bromo-2-(oxetan-3-ylsulfanyl)phenyl]methanamine
CID 79332860
1-[5-bromo-2-(oxan-4-ylsulfanyl)phenyl]ethanol
CID 82973582
4-(4-bromo-2-nitrophenyl)sulfanyloxane
CID 62991760
N-[[4-bromo-2-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine
CID 63813623
3-bromo-4-(oxolan-3-ylsulfanyl)aniline
CID 82840749
(2-cyclopentylsulfanyl-5-methylphenyl)methanamine
CID 107931471
[5-fluoro-2-(oxan-4-ylsulfanyl)phenyl]methanol
CID 63835816
(3-bromo-4-cyclohexylsulfanylphenyl)methanamine
CID 82809229
[2-(oxan-4-ylsulfanyl)phenyl]methanol
CID 63835548
[5-bromo-2-(2-methylpropylsulfanyl)phenyl]methanamine
CID 114893794
[2-(oxan-4-ylsulfanyl)-4-pyridinyl]methanamine
CID 62996477
2-(4-aminocyclohexyl)sulfanyl-5-bromoaniline
CID 62806887

Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-(oxan-4-ylsulfanyl)phenyl]methanamine?
The IUPAC name of [5-bromo-2-(oxan-4-ylsulfanyl)phenyl]methanamine (CID 114893852) is [5-bromo-2-(oxan-4-ylsulfanyl)phenyl]methanamine.
What is the SMILES notation for [5-bromo-2-(oxan-4-ylsulfanyl)phenyl]methanamine?
The canonical SMILES for [5-bromo-2-(oxan-4-ylsulfanyl)phenyl]methanamine is NCc1cc(Br)ccc1SC1CCOCC1.
What is the InChIKey of [5-bromo-2-(oxan-4-ylsulfanyl)phenyl]methanamine?
The InChIKey is POKVHOSNLMQTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNOS/c13-10-1-2-12(9(7-10)8-14)16-11-3-5-15-6-4-11/h1-2,7,11H,3-6,8,14H2.
What are the key properties of [5-bromo-2-(oxan-4-ylsulfanyl)phenyl]methanamine?
[5-bromo-2-(oxan-4-ylsulfanyl)phenyl]methanamine has a molecular weight of 302.24 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-(oxan-4-ylsulfanyl)phenyl]methanamine is sourced from PubChem (CID 114893852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).