3-propylsulfanylpropan-1-imine

C6H13NS — CID 123742984

IUPAC3-propylsulfanylpropan-1-imine
SMILES[H]/N=C/CCSCCC
InChIInChI=1S/C6H13NS/c1-2-5-8-6-3-4-7/h4,7H,2-3,5-6H2,1H3/b7-4+
InChIKeyJSJJJFPDJNMSGC-QPJJXVBHSA-N
MW131.24 g/mol
LogP2.17
Rot. Bonds5

About 3-propylsulfanylpropan-1-imine

3-propylsulfanylpropan-1-imine (PubChem CID 123742984) has the molecular formula C6H13NS and a molecular weight of 131.24 g/mol. Its IUPAC name is 3-propylsulfanylpropan-1-imine.

Molecular Properties

Compound Name3-propylsulfanylpropan-1-imine
PubChem CID123742984
Molecular FormulaC6H13NS
Molecular Weight131.24 g/mol
Exact Mass131.08
IUPAC Name3-propylsulfanylpropan-1-imine
SMILES[H]/N=C/CCSCCC
InChIInChI=1S/C6H13NS/c1-2-5-8-6-3-4-7/h4,7H,2-3,5-6H2,1H3/b7-4+
InChIKeyJSJJJFPDJNMSGC-QPJJXVBHSA-N
XLogP2.17
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.24
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-propan-2-ylsulfanylpropan-1-imine
CID 130460369
azane;hexan-1-imine
CID 158895938
hexan-1-imine;platinum;dihydrate
CID 175690790
4-methylsulfanylbutan-1-imine
CID 88877345
ethane;2-methyl-5-propylsulfanylpent-2-ene
CID 143651282
ethanol;1-propylsulfanylpropane
CID 175163753
hexan-1-imine;tetrabromoosmium
CID 175766218
dichlorocopper;hexan-1-imine
CID 175941191
3-imino-N-propylpropan-1-amine;iodomethane
CID 161000431
propane;propan-1-imine
CID 175287004
1-propylsulfanylpropane;trichlorogallane
CID 139244115
propane;propane-1,3-diimine
CID 142057441

Frequently Asked Questions

What is the IUPAC name of 3-propylsulfanylpropan-1-imine?
The IUPAC name of 3-propylsulfanylpropan-1-imine (CID 123742984) is 3-propylsulfanylpropan-1-imine.
What is the SMILES notation for 3-propylsulfanylpropan-1-imine?
The canonical SMILES for 3-propylsulfanylpropan-1-imine is [H]/N=C/CCSCCC.
What is the InChIKey of 3-propylsulfanylpropan-1-imine?
The InChIKey is JSJJJFPDJNMSGC-QPJJXVBHSA-N. The full InChI is InChI=1S/C6H13NS/c1-2-5-8-6-3-4-7/h4,7H,2-3,5-6H2,1H3/b7-4+.
What are the key properties of 3-propylsulfanylpropan-1-imine?
3-propylsulfanylpropan-1-imine has a molecular weight of 131.24 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propylsulfanylpropan-1-imine is sourced from PubChem (CID 123742984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).