N-phenylsulfanylpropan-1-imine

C9H11NS — CID 139663606

IUPACN-phenylsulfanylpropan-1-imine
SMILESCCC=NSc1ccccc1
InChIInChI=1S/C9H11NS/c1-2-8-10-11-9-6-4-3-5-7-9/h3-8H,2H2,1H3
InChIKeyZFEAGPRSUYGSOC-UHFFFAOYSA-N
MW165.26 g/mol
LogP3.17
Rot. Bonds3

About N-phenylsulfanylpropan-1-imine

N-phenylsulfanylpropan-1-imine (PubChem CID 139663606) has the molecular formula C9H11NS and a molecular weight of 165.26 g/mol. Its IUPAC name is N-phenylsulfanylpropan-1-imine.

Molecular Properties

Compound NameN-phenylsulfanylpropan-1-imine
PubChem CID139663606
Molecular FormulaC9H11NS
Molecular Weight165.26 g/mol
Exact Mass165.06
IUPAC NameN-phenylsulfanylpropan-1-imine
SMILESCCC=NSc1ccccc1
InChIInChI=1S/C9H11NS/c1-2-8-10-11-9-6-4-3-5-7-9/h3-8H,2H2,1H3
InChIKeyZFEAGPRSUYGSOC-UHFFFAOYSA-N
XLogP3.17
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.26
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-phenylsulfanylpropan-1-imine?
The IUPAC name of N-phenylsulfanylpropan-1-imine (CID 139663606) is N-phenylsulfanylpropan-1-imine.
What is the SMILES notation for N-phenylsulfanylpropan-1-imine?
The canonical SMILES for N-phenylsulfanylpropan-1-imine is CCC=NSc1ccccc1.
What is the InChIKey of N-phenylsulfanylpropan-1-imine?
The InChIKey is ZFEAGPRSUYGSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NS/c1-2-8-10-11-9-6-4-3-5-7-9/h3-8H,2H2,1H3.
What are the key properties of N-phenylsulfanylpropan-1-imine?
N-phenylsulfanylpropan-1-imine has a molecular weight of 165.26 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenylsulfanylpropan-1-imine is sourced from PubChem (CID 139663606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).