N-(3-propan-2-ylsulfanylpropyl)aniline

C12H19NS — CID 62579295

IUPACN-(3-propan-2-ylsulfanylpropyl)aniline
SMILESCC(C)SCCCNc1ccccc1
InChIInChI=1S/C12H19NS/c1-11(2)14-10-6-9-13-12-7-4-3-5-8-12/h3-5,7-8,11,13H,6,9-10H2,1-2H3
InChIKeyWLOXGIAHMVNHGH-UHFFFAOYSA-N
MW209.36 g/mol
LogP3.63
Rot. Bonds6

About N-(3-propan-2-ylsulfanylpropyl)aniline

N-(3-propan-2-ylsulfanylpropyl)aniline (PubChem CID 62579295) has the molecular formula C12H19NS and a molecular weight of 209.36 g/mol. Its IUPAC name is N-(3-propan-2-ylsulfanylpropyl)aniline.

Molecular Properties

Compound NameN-(3-propan-2-ylsulfanylpropyl)aniline
PubChem CID62579295
Molecular FormulaC12H19NS
Molecular Weight209.36 g/mol
Exact Mass209.12
IUPAC NameN-(3-propan-2-ylsulfanylpropyl)aniline
SMILESCC(C)SCCCNc1ccccc1
InChIInChI=1S/C12H19NS/c1-11(2)14-10-6-9-13-12-7-4-3-5-8-12/h3-5,7-8,11,13H,6,9-10H2,1-2H3
InChIKeyWLOXGIAHMVNHGH-UHFFFAOYSA-N
XLogP3.63
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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N-[2-(2-anilinoethyldisulfanyl)ethyl]aniline
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N-(5-bromopentyl)aniline
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CID 54213846
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CID 30619859
N-(3,4-dimethylpentyl)aniline
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N-propylaniline
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Frequently Asked Questions

What is the IUPAC name of N-(3-propan-2-ylsulfanylpropyl)aniline?
The IUPAC name of N-(3-propan-2-ylsulfanylpropyl)aniline (CID 62579295) is N-(3-propan-2-ylsulfanylpropyl)aniline.
What is the SMILES notation for N-(3-propan-2-ylsulfanylpropyl)aniline?
The canonical SMILES for N-(3-propan-2-ylsulfanylpropyl)aniline is CC(C)SCCCNc1ccccc1.
What is the InChIKey of N-(3-propan-2-ylsulfanylpropyl)aniline?
The InChIKey is WLOXGIAHMVNHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NS/c1-11(2)14-10-6-9-13-12-7-4-3-5-8-12/h3-5,7-8,11,13H,6,9-10H2,1-2H3.
What are the key properties of N-(3-propan-2-ylsulfanylpropyl)aniline?
N-(3-propan-2-ylsulfanylpropyl)aniline has a molecular weight of 209.36 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-propan-2-ylsulfanylpropyl)aniline is sourced from PubChem (CID 62579295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).