3-phenylsulfanyl-N-propan-2-ylpropan-1-amine

C12H19NS — CID 15889486

IUPAC3-phenylsulfanyl-N-propan-2-ylpropan-1-amine
SMILESCC(C)NCCCSc1ccccc1
InChIInChI=1S/C12H19NS/c1-11(2)13-9-6-10-14-12-7-4-3-5-8-12/h3-5,7-8,11,13H,6,9-10H2,1-2H3
InChIKeyQZMJMEZMADZAEL-UHFFFAOYSA-N
MW209.36 g/mol
LogP3.17
Rot. Bonds6

About 3-phenylsulfanyl-N-propan-2-ylpropan-1-amine

3-phenylsulfanyl-N-propan-2-ylpropan-1-amine (PubChem CID 15889486) has the molecular formula C12H19NS and a molecular weight of 209.36 g/mol. Its IUPAC name is 3-phenylsulfanyl-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-phenylsulfanyl-N-propan-2-ylpropan-1-amine
PubChem CID15889486
Molecular FormulaC12H19NS
Molecular Weight209.36 g/mol
Exact Mass209.12
IUPAC Name3-phenylsulfanyl-N-propan-2-ylpropan-1-amine
SMILESCC(C)NCCCSc1ccccc1
InChIInChI=1S/C12H19NS/c1-11(2)13-9-6-10-14-12-7-4-3-5-8-12/h3-5,7-8,11,13H,6,9-10H2,1-2H3
InChIKeyQZMJMEZMADZAEL-UHFFFAOYSA-N
XLogP3.17
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 ≤ 53.17
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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Frequently Asked Questions

What is the IUPAC name of 3-phenylsulfanyl-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-phenylsulfanyl-N-propan-2-ylpropan-1-amine (CID 15889486) is 3-phenylsulfanyl-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-phenylsulfanyl-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-phenylsulfanyl-N-propan-2-ylpropan-1-amine is CC(C)NCCCSc1ccccc1.
What is the InChIKey of 3-phenylsulfanyl-N-propan-2-ylpropan-1-amine?
The InChIKey is QZMJMEZMADZAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NS/c1-11(2)13-9-6-10-14-12-7-4-3-5-8-12/h3-5,7-8,11,13H,6,9-10H2,1-2H3.
What are the key properties of 3-phenylsulfanyl-N-propan-2-ylpropan-1-amine?
3-phenylsulfanyl-N-propan-2-ylpropan-1-amine has a molecular weight of 209.36 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylsulfanyl-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 15889486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).