(1S)-1-(4-bromophenyl)-1-(disulfanyl)-N-ethyl-2-methylpropan-2-amine

C12H18BrNS2 — CID 3246573

IUPAC(1S)-1-(4-bromophenyl)-1-(disulfanyl)-N-ethyl-2-methylpropan-2-amine
SMILESCCNC(C)(C)[C@@H](SS)c1ccc(Br)cc1
InChIInChI=1S/C12H18BrNS2/c1-4-14-12(2,3)11(16-15)9-5-7-10(13)8-6-9/h5-8,11,14-15H,4H2,1-3H3/t11-/m0/s1
InChIKeyXZFAEKDEAQZKCN-NSHDSACASA-N
MW320.32 g/mol
LogP4.46
Rot. Bonds5

About (1S)-1-(4-bromophenyl)-1-(disulfanyl)-N-ethyl-2-methylpropan-2-amine

(1S)-1-(4-bromophenyl)-1-(disulfanyl)-N-ethyl-2-methylpropan-2-amine (PubChem CID 3246573) has the molecular formula C12H18BrNS2 and a molecular weight of 320.32 g/mol. Its IUPAC name is (1S)-1-(4-bromophenyl)-1-(disulfanyl)-N-ethyl-2-methylpropan-2-amine.

Molecular Properties

Compound Name(1S)-1-(4-bromophenyl)-1-(disulfanyl)-N-ethyl-2-methylpropan-2-amine
PubChem CID3246573
Molecular FormulaC12H18BrNS2
Molecular Weight320.32 g/mol
Exact Mass319.01
IUPAC Name(1S)-1-(4-bromophenyl)-1-(disulfanyl)-N-ethyl-2-methylpropan-2-amine
SMILESCCNC(C)(C)[C@@H](SS)c1ccc(Br)cc1
InChIInChI=1S/C12H18BrNS2/c1-4-14-12(2,3)11(16-15)9-5-7-10(13)8-6-9/h5-8,11,14-15H,4H2,1-3H3/t11-/m0/s1
InChIKeyXZFAEKDEAQZKCN-NSHDSACASA-N
XLogP4.46
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (1S)-1-(4-bromophenyl)-1-(disulfanyl)-N-ethyl-2-methylpropan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-bromophenyl)-1-(disulfanyl)-N-ethyl-2-methylpropan-2-amine?
The IUPAC name of (1S)-1-(4-bromophenyl)-1-(disulfanyl)-N-ethyl-2-methylpropan-2-amine (CID 3246573) is (1S)-1-(4-bromophenyl)-1-(disulfanyl)-N-ethyl-2-methylpropan-2-amine.
What is the SMILES notation for (1S)-1-(4-bromophenyl)-1-(disulfanyl)-N-ethyl-2-methylpropan-2-amine?
The canonical SMILES for (1S)-1-(4-bromophenyl)-1-(disulfanyl)-N-ethyl-2-methylpropan-2-amine is CCNC(C)(C)[C@@H](SS)c1ccc(Br)cc1.
What is the InChIKey of (1S)-1-(4-bromophenyl)-1-(disulfanyl)-N-ethyl-2-methylpropan-2-amine?
The InChIKey is XZFAEKDEAQZKCN-NSHDSACASA-N. The full InChI is InChI=1S/C12H18BrNS2/c1-4-14-12(2,3)11(16-15)9-5-7-10(13)8-6-9/h5-8,11,14-15H,4H2,1-3H3/t11-/m0/s1.
What are the key properties of (1S)-1-(4-bromophenyl)-1-(disulfanyl)-N-ethyl-2-methylpropan-2-amine?
(1S)-1-(4-bromophenyl)-1-(disulfanyl)-N-ethyl-2-methylpropan-2-amine has a molecular weight of 320.32 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-bromophenyl)-1-(disulfanyl)-N-ethyl-2-methylpropan-2-amine is sourced from PubChem (CID 3246573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).