3-[3-(dimethylamino)propylsulfanyl]propan-1-amine

C8H20N2S — CID 23422479

IUPAC3-[3-(dimethylamino)propylsulfanyl]propan-1-amine
SMILESCN(C)CCCSCCCN
InChIInChI=1S/C8H20N2S/c1-10(2)6-4-8-11-7-3-5-9/h3-9H2,1-2H3
InChIKeyROQPCJYMSUEJBS-UHFFFAOYSA-N
MW176.33 g/mol
LogP1.02
Rot. Bonds7

About 3-[3-(dimethylamino)propylsulfanyl]propan-1-amine

3-[3-(dimethylamino)propylsulfanyl]propan-1-amine (PubChem CID 23422479) has the molecular formula C8H20N2S and a molecular weight of 176.33 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propylsulfanyl]propan-1-amine.

Molecular Properties

Compound Name3-[3-(dimethylamino)propylsulfanyl]propan-1-amine
PubChem CID23422479
Molecular FormulaC8H20N2S
Molecular Weight176.33 g/mol
Exact Mass176.13
IUPAC Name3-[3-(dimethylamino)propylsulfanyl]propan-1-amine
SMILESCN(C)CCCSCCCN
InChIInChI=1S/C8H20N2S/c1-10(2)6-4-8-11-7-3-5-9/h3-9H2,1-2H3
InChIKeyROQPCJYMSUEJBS-UHFFFAOYSA-N
XLogP1.02
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.33
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[3-(dimethylamino)propylsulfanyl]propan-1-amine?
The IUPAC name of 3-[3-(dimethylamino)propylsulfanyl]propan-1-amine (CID 23422479) is 3-[3-(dimethylamino)propylsulfanyl]propan-1-amine.
What is the SMILES notation for 3-[3-(dimethylamino)propylsulfanyl]propan-1-amine?
The canonical SMILES for 3-[3-(dimethylamino)propylsulfanyl]propan-1-amine is CN(C)CCCSCCCN.
What is the InChIKey of 3-[3-(dimethylamino)propylsulfanyl]propan-1-amine?
The InChIKey is ROQPCJYMSUEJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20N2S/c1-10(2)6-4-8-11-7-3-5-9/h3-9H2,1-2H3.
What are the key properties of 3-[3-(dimethylamino)propylsulfanyl]propan-1-amine?
3-[3-(dimethylamino)propylsulfanyl]propan-1-amine has a molecular weight of 176.33 g/mol, XLogP of 1.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propylsulfanyl]propan-1-amine is sourced from PubChem (CID 23422479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).