1-(4-bromophenyl)sulfanyl-3-propan-2-yloxypropan-2-amine

C12H18BrNOS — CID 79575020

IUPAC1-(4-bromophenyl)sulfanyl-3-propan-2-yloxypropan-2-amine
SMILESCC(C)OCC(N)CSc1ccc(Br)cc1
InChIInChI=1S/C12H18BrNOS/c1-9(2)15-7-11(14)8-16-12-5-3-10(13)4-6-12/h3-6,9,11H,7-8,14H2,1-2H3
InChIKeyYKFGDCQVGICCGS-UHFFFAOYSA-N
MW304.25 g/mol
LogP3.29
Rot. Bonds6

About 1-(4-bromophenyl)sulfanyl-3-propan-2-yloxypropan-2-amine

1-(4-bromophenyl)sulfanyl-3-propan-2-yloxypropan-2-amine (PubChem CID 79575020) has the molecular formula C12H18BrNOS and a molecular weight of 304.25 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfanyl-3-propan-2-yloxypropan-2-amine.

Molecular Properties

Compound Name1-(4-bromophenyl)sulfanyl-3-propan-2-yloxypropan-2-amine
PubChem CID79575020
Molecular FormulaC12H18BrNOS
Molecular Weight304.25 g/mol
Exact Mass303.03
IUPAC Name1-(4-bromophenyl)sulfanyl-3-propan-2-yloxypropan-2-amine
SMILESCC(C)OCC(N)CSc1ccc(Br)cc1
InChIInChI=1S/C12H18BrNOS/c1-9(2)15-7-11(14)8-16-12-5-3-10(13)4-6-12/h3-6,9,11H,7-8,14H2,1-2H3
InChIKeyYKFGDCQVGICCGS-UHFFFAOYSA-N
XLogP3.29
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(4-bromophenyl)sulfanylpropan-2-amine
CID 95457418
1-(4-bromophenyl)sulfanyl-4-methylhexan-2-amine
CID 66056872
1-(4-bromophenyl)sulfanyl-3-methylbutan-2-amine
CID 66054298
1-(4-bromophenyl)sulfanyl-4-methylheptan-2-amine
CID 66056676
1-(6-bromonaphthalen-2-yl)-2-propan-2-yloxyethanamine
CID 105013461
1-(4-bromophenyl)sulfanyl-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106992332
1-(2-bromo-5-methoxyphenyl)-3-(4-bromophenyl)sulfanylpropan-2-amine
CID 66054706
3-(4-bromophenyl)sulfanyl-2-methylpropanenitrile
CID 43093176
1-(4-bromophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine
CID 66056088
1-(4-bromophenyl)sulfanyl-3-(furan-3-yl)propan-2-amine
CID 83175056
1-(5-bromo-2-fluorophenyl)-3-propan-2-yloxypropan-2-amine
CID 105131839
methyl 2-bromo-3-(4-bromophenyl)sulfanylpropanoate
CID 81091387

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)sulfanyl-3-propan-2-yloxypropan-2-amine?
The IUPAC name of 1-(4-bromophenyl)sulfanyl-3-propan-2-yloxypropan-2-amine (CID 79575020) is 1-(4-bromophenyl)sulfanyl-3-propan-2-yloxypropan-2-amine.
What is the SMILES notation for 1-(4-bromophenyl)sulfanyl-3-propan-2-yloxypropan-2-amine?
The canonical SMILES for 1-(4-bromophenyl)sulfanyl-3-propan-2-yloxypropan-2-amine is CC(C)OCC(N)CSc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)sulfanyl-3-propan-2-yloxypropan-2-amine?
The InChIKey is YKFGDCQVGICCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNOS/c1-9(2)15-7-11(14)8-16-12-5-3-10(13)4-6-12/h3-6,9,11H,7-8,14H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)sulfanyl-3-propan-2-yloxypropan-2-amine?
1-(4-bromophenyl)sulfanyl-3-propan-2-yloxypropan-2-amine has a molecular weight of 304.25 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)sulfanyl-3-propan-2-yloxypropan-2-amine is sourced from PubChem (CID 79575020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).