3-(3-phenylprop-2-ynylsulfanyl)propan-1-amine

C12H15NS — CID 58685062

IUPAC3-(3-phenylprop-2-ynylsulfanyl)propan-1-amine
SMILESNCCCSCC#Cc1ccccc1
InChIInChI=1S/C12H15NS/c13-9-5-11-14-10-4-8-12-6-2-1-3-7-12/h1-3,6-7H,5,9-11,13H2
InChIKeyJQRFBJNZDVVMEA-UHFFFAOYSA-N
MW205.33 g/mol
LogP2.12
Rot. Bonds4

About 3-(3-phenylprop-2-ynylsulfanyl)propan-1-amine

3-(3-phenylprop-2-ynylsulfanyl)propan-1-amine (PubChem CID 58685062) has the molecular formula C12H15NS and a molecular weight of 205.33 g/mol. Its IUPAC name is 3-(3-phenylprop-2-ynylsulfanyl)propan-1-amine.

Molecular Properties

Compound Name3-(3-phenylprop-2-ynylsulfanyl)propan-1-amine
PubChem CID58685062
Molecular FormulaC12H15NS
Molecular Weight205.33 g/mol
Exact Mass205.09
IUPAC Name3-(3-phenylprop-2-ynylsulfanyl)propan-1-amine
SMILESNCCCSCC#Cc1ccccc1
InChIInChI=1S/C12H15NS/c13-9-5-11-14-10-4-8-12-6-2-1-3-7-12/h1-3,6-7H,5,9-11,13H2
InChIKeyJQRFBJNZDVVMEA-UHFFFAOYSA-N
XLogP2.12
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.33
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-phenylprop-2-ynylsulfanyl)propan-1-amine?
The IUPAC name of 3-(3-phenylprop-2-ynylsulfanyl)propan-1-amine (CID 58685062) is 3-(3-phenylprop-2-ynylsulfanyl)propan-1-amine.
What is the SMILES notation for 3-(3-phenylprop-2-ynylsulfanyl)propan-1-amine?
The canonical SMILES for 3-(3-phenylprop-2-ynylsulfanyl)propan-1-amine is NCCCSCC#Cc1ccccc1.
What is the InChIKey of 3-(3-phenylprop-2-ynylsulfanyl)propan-1-amine?
The InChIKey is JQRFBJNZDVVMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NS/c13-9-5-11-14-10-4-8-12-6-2-1-3-7-12/h1-3,6-7H,5,9-11,13H2.
What are the key properties of 3-(3-phenylprop-2-ynylsulfanyl)propan-1-amine?
3-(3-phenylprop-2-ynylsulfanyl)propan-1-amine has a molecular weight of 205.33 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenylprop-2-ynylsulfanyl)propan-1-amine is sourced from PubChem (CID 58685062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).