3-[3-(methylamino)propylsulfanyl]butan-1-amine

C8H20N2S — CID 106318364

IUPAC3-[3-(methylamino)propylsulfanyl]butan-1-amine
SMILESCNCCCSC(C)CCN
InChIInChI=1S/C8H20N2S/c1-8(4-5-9)11-7-3-6-10-2/h8,10H,3-7,9H2,1-2H3
InChIKeyYMUYFFHHTQMWCE-UHFFFAOYSA-N
MW176.33 g/mol
LogP1.07
Rot. Bonds7

About 3-[3-(methylamino)propylsulfanyl]butan-1-amine

3-[3-(methylamino)propylsulfanyl]butan-1-amine (PubChem CID 106318364) has the molecular formula C8H20N2S and a molecular weight of 176.33 g/mol. Its IUPAC name is 3-[3-(methylamino)propylsulfanyl]butan-1-amine.

Molecular Properties

Compound Name3-[3-(methylamino)propylsulfanyl]butan-1-amine
PubChem CID106318364
Molecular FormulaC8H20N2S
Molecular Weight176.33 g/mol
Exact Mass176.13
IUPAC Name3-[3-(methylamino)propylsulfanyl]butan-1-amine
SMILESCNCCCSC(C)CCN
InChIInChI=1S/C8H20N2S/c1-8(4-5-9)11-7-3-6-10-2/h8,10H,3-7,9H2,1-2H3
InChIKeyYMUYFFHHTQMWCE-UHFFFAOYSA-N
XLogP1.07
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.33
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-3-propylsulfanylbutan-1-amine
CID 154950911
3-(2-aminoethylsulfanyl)-N-methylpropan-1-amine
CID 106318312
3-butyl-N'-methylhexane-1,6-diamine
CID 163747264
3-(2-propan-2-yloxyethylsulfanyl)butan-1-amine
CID 66231410
3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]butan-1-amine
CID 112589768
1-[3-(methylamino)propylsulfanyl]propan-2-amine
CID 106318358
3-[3-(oxolan-2-yl)propylsulfanyl]butan-1-amine
CID 66228404
3-[2-(2-methoxyethoxy)ethylsulfanyl]butan-1-amine
CID 66228363
3-N-[2-(methylamino)ethyl]butane-1,3-diamine
CID 90769652
3-[4-(methylamino)hexylsulfanyl]butan-1-ol
CID 106808476
(3S)-3-methylsulfanylbutan-1-amine
CID 51892089
3-butylsulfanyl-N-methylpropan-1-amine
CID 22163545

Frequently Asked Questions

What is the IUPAC name of 3-[3-(methylamino)propylsulfanyl]butan-1-amine?
The IUPAC name of 3-[3-(methylamino)propylsulfanyl]butan-1-amine (CID 106318364) is 3-[3-(methylamino)propylsulfanyl]butan-1-amine.
What is the SMILES notation for 3-[3-(methylamino)propylsulfanyl]butan-1-amine?
The canonical SMILES for 3-[3-(methylamino)propylsulfanyl]butan-1-amine is CNCCCSC(C)CCN.
What is the InChIKey of 3-[3-(methylamino)propylsulfanyl]butan-1-amine?
The InChIKey is YMUYFFHHTQMWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20N2S/c1-8(4-5-9)11-7-3-6-10-2/h8,10H,3-7,9H2,1-2H3.
What are the key properties of 3-[3-(methylamino)propylsulfanyl]butan-1-amine?
3-[3-(methylamino)propylsulfanyl]butan-1-amine has a molecular weight of 176.33 g/mol, XLogP of 1.07, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(methylamino)propylsulfanyl]butan-1-amine is sourced from PubChem (CID 106318364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).