1-(3-bromophenyl)sulfanyl-5-methoxypentan-2-amine

C12H18BrNOS — CID 114856105

IUPAC1-(3-bromophenyl)sulfanyl-5-methoxypentan-2-amine
SMILESCOCCCC(N)CSc1cccc(Br)c1
InChIInChI=1S/C12H18BrNOS/c1-15-7-3-5-11(14)9-16-12-6-2-4-10(13)8-12/h2,4,6,8,11H,3,5,7,9,14H2,1H3
InChIKeyBEPLIEWMRSMJAU-UHFFFAOYSA-N
MW304.25 g/mol
LogP3.30
Rot. Bonds7

About 1-(3-bromophenyl)sulfanyl-5-methoxypentan-2-amine

1-(3-bromophenyl)sulfanyl-5-methoxypentan-2-amine (PubChem CID 114856105) has the molecular formula C12H18BrNOS and a molecular weight of 304.25 g/mol. Its IUPAC name is 1-(3-bromophenyl)sulfanyl-5-methoxypentan-2-amine.

Molecular Properties

Compound Name1-(3-bromophenyl)sulfanyl-5-methoxypentan-2-amine
PubChem CID114856105
Molecular FormulaC12H18BrNOS
Molecular Weight304.25 g/mol
Exact Mass303.03
IUPAC Name1-(3-bromophenyl)sulfanyl-5-methoxypentan-2-amine
SMILESCOCCCC(N)CSc1cccc(Br)c1
InChIInChI=1S/C12H18BrNOS/c1-15-7-3-5-11(14)9-16-12-6-2-4-10(13)8-12/h2,4,6,8,11H,3,5,7,9,14H2,1H3
InChIKeyBEPLIEWMRSMJAU-UHFFFAOYSA-N
XLogP3.30
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-fluorophenyl)sulfanyl-5-methoxypentan-2-amine
CID 114856036
1-(3-bromophenyl)sulfanylundecan-2-amine
CID 66161373
1-(3-bromophenyl)sulfanylhex-5-yn-2-amine
CID 66159023
N-[2-(3-bromophenyl)sulfanylethyl]-3-methoxypropan-1-amine
CID 62803757
2-(3-bromophenyl)-5-methoxypentan-1-amine
CID 79442544
1-(3-bromophenyl)sulfanyl-3-(3,4-dimethylphenyl)propan-2-amine
CID 66160000
1-(3-bromophenyl)sulfanyl-3-(1-methylpyrazol-3-yl)propan-2-amine
CID 82876943
1-(3-bromophenyl)sulfanyl-3-(1-propan-2-ylpyrazol-3-yl)propan-2-amine
CID 66160983
1-(3-bromophenyl)sulfanyl-3,5-dimethylhexan-2-amine
CID 114284878
1-(3-methylphenyl)sulfanyldodecan-2-amine
CID 66087954
2-(3-bromophenyl)sulfanyl-1-(4-chloro-3-methoxyphenyl)ethanamine
CID 79699921
1-(3-bromophenyl)sulfanylhexan-2-ylhydrazine
CID 105238265

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)sulfanyl-5-methoxypentan-2-amine?
The IUPAC name of 1-(3-bromophenyl)sulfanyl-5-methoxypentan-2-amine (CID 114856105) is 1-(3-bromophenyl)sulfanyl-5-methoxypentan-2-amine.
What is the SMILES notation for 1-(3-bromophenyl)sulfanyl-5-methoxypentan-2-amine?
The canonical SMILES for 1-(3-bromophenyl)sulfanyl-5-methoxypentan-2-amine is COCCCC(N)CSc1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)sulfanyl-5-methoxypentan-2-amine?
The InChIKey is BEPLIEWMRSMJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNOS/c1-15-7-3-5-11(14)9-16-12-6-2-4-10(13)8-12/h2,4,6,8,11H,3,5,7,9,14H2,1H3.
What are the key properties of 1-(3-bromophenyl)sulfanyl-5-methoxypentan-2-amine?
1-(3-bromophenyl)sulfanyl-5-methoxypentan-2-amine has a molecular weight of 304.25 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)sulfanyl-5-methoxypentan-2-amine is sourced from PubChem (CID 114856105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).