2-[2-(1-adamantyl)ethylsulfanyl]-4-bromoaniline

C18H24BrNS — CID 79520389

IUPAC2-[2-(1-adamantyl)ethylsulfanyl]-4-bromoaniline
SMILESNc1ccc(Br)cc1SCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H24BrNS/c19-15-1-2-16(20)17(8-15)21-4-3-18-9-12-5-13(10-18)7-14(6-12)11-18/h1-2,8,12-14H,3-7,9-11,20H2
InChIKeyNVZPJORUPKOSSF-UHFFFAOYSA-N
MW366.37 g/mol
LogP5.73
Rot. Bonds4

About 2-[2-(1-adamantyl)ethylsulfanyl]-4-bromoaniline

2-[2-(1-adamantyl)ethylsulfanyl]-4-bromoaniline (PubChem CID 79520389) has the molecular formula C18H24BrNS and a molecular weight of 366.37 g/mol. Its IUPAC name is 2-[2-(1-adamantyl)ethylsulfanyl]-4-bromoaniline.

Molecular Properties

Compound Name2-[2-(1-adamantyl)ethylsulfanyl]-4-bromoaniline
PubChem CID79520389
Molecular FormulaC18H24BrNS
Molecular Weight366.37 g/mol
Exact Mass365.08
IUPAC Name2-[2-(1-adamantyl)ethylsulfanyl]-4-bromoaniline
SMILESNc1ccc(Br)cc1SCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H24BrNS/c19-15-1-2-16(20)17(8-15)21-4-3-18-9-12-5-13(10-18)7-14(6-12)11-18/h1-2,8,12-14H,3-7,9-11,20H2
InChIKeyNVZPJORUPKOSSF-UHFFFAOYSA-N
XLogP5.73
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.37
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-adamantyl)ethylsulfanyl]-4-bromoaniline?
The IUPAC name of 2-[2-(1-adamantyl)ethylsulfanyl]-4-bromoaniline (CID 79520389) is 2-[2-(1-adamantyl)ethylsulfanyl]-4-bromoaniline.
What is the SMILES notation for 2-[2-(1-adamantyl)ethylsulfanyl]-4-bromoaniline?
The canonical SMILES for 2-[2-(1-adamantyl)ethylsulfanyl]-4-bromoaniline is Nc1ccc(Br)cc1SCCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[2-(1-adamantyl)ethylsulfanyl]-4-bromoaniline?
The InChIKey is NVZPJORUPKOSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrNS/c19-15-1-2-16(20)17(8-15)21-4-3-18-9-12-5-13(10-18)7-14(6-12)11-18/h1-2,8,12-14H,3-7,9-11,20H2.
What are the key properties of 2-[2-(1-adamantyl)ethylsulfanyl]-4-bromoaniline?
2-[2-(1-adamantyl)ethylsulfanyl]-4-bromoaniline has a molecular weight of 366.37 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-adamantyl)ethylsulfanyl]-4-bromoaniline is sourced from PubChem (CID 79520389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).