5-bromo-2-decylsulfanylaniline

C16H26BrNS — CID 55222801

IUPAC5-bromo-2-decylsulfanylaniline
SMILESCCCCCCCCCCSc1ccc(Br)cc1N
InChIInChI=1S/C16H26BrNS/c1-2-3-4-5-6-7-8-9-12-19-16-11-10-14(17)13-15(16)18/h10-11,13H,2-9,12,18H2,1H3
InChIKeyNXNPGALBCHVCLC-UHFFFAOYSA-N
MW344.36 g/mol
LogP6.26
Rot. Bonds10

About 5-bromo-2-decylsulfanylaniline

5-bromo-2-decylsulfanylaniline (PubChem CID 55222801) has the molecular formula C16H26BrNS and a molecular weight of 344.36 g/mol. Its IUPAC name is 5-bromo-2-decylsulfanylaniline.

Molecular Properties

Compound Name5-bromo-2-decylsulfanylaniline
PubChem CID55222801
Molecular FormulaC16H26BrNS
Molecular Weight344.36 g/mol
Exact Mass343.10
IUPAC Name5-bromo-2-decylsulfanylaniline
SMILESCCCCCCCCCCSc1ccc(Br)cc1N
InChIInChI=1S/C16H26BrNS/c1-2-3-4-5-6-7-8-9-12-19-16-11-10-14(17)13-15(16)18/h10-11,13H,2-9,12,18H2,1H3
InChIKeyNXNPGALBCHVCLC-UHFFFAOYSA-N
XLogP6.26
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.36
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-decylsulfanylaniline?
The IUPAC name of 5-bromo-2-decylsulfanylaniline (CID 55222801) is 5-bromo-2-decylsulfanylaniline.
What is the SMILES notation for 5-bromo-2-decylsulfanylaniline?
The canonical SMILES for 5-bromo-2-decylsulfanylaniline is CCCCCCCCCCSc1ccc(Br)cc1N.
What is the InChIKey of 5-bromo-2-decylsulfanylaniline?
The InChIKey is NXNPGALBCHVCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrNS/c1-2-3-4-5-6-7-8-9-12-19-16-11-10-14(17)13-15(16)18/h10-11,13H,2-9,12,18H2,1H3.
What are the key properties of 5-bromo-2-decylsulfanylaniline?
5-bromo-2-decylsulfanylaniline has a molecular weight of 344.36 g/mol, XLogP of 6.26, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-decylsulfanylaniline is sourced from PubChem (CID 55222801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).