3-methylsulfonylsulfanylpropan-1-amine

C4H11NO2S2 — CID 2735412

IUPAC3-methylsulfonylsulfanylpropan-1-amine
SMILESCS(=O)(=O)SCCCN
InChIInChI=1S/C4H11NO2S2/c1-9(6,7)8-4-2-3-5/h2-5H2,1H3
InChIKeyVNSAROOCJXPTPB-UHFFFAOYSA-N
MW169.27 g/mol
LogP0.03
Rot. Bonds4

About 3-methylsulfonylsulfanylpropan-1-amine

3-methylsulfonylsulfanylpropan-1-amine (PubChem CID 2735412) has the molecular formula C4H11NO2S2 and a molecular weight of 169.27 g/mol. Its IUPAC name is 3-methylsulfonylsulfanylpropan-1-amine.

Molecular Properties

Compound Name3-methylsulfonylsulfanylpropan-1-amine
PubChem CID2735412
Molecular FormulaC4H11NO2S2
Molecular Weight169.27 g/mol
Exact Mass169.02
IUPAC Name3-methylsulfonylsulfanylpropan-1-amine
SMILESCS(=O)(=O)SCCCN
InChIInChI=1S/C4H11NO2S2/c1-9(6,7)8-4-2-3-5/h2-5H2,1H3
InChIKeyVNSAROOCJXPTPB-UHFFFAOYSA-N
XLogP0.03
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.27
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(Methanesulfonylsulfanyl)ethan-1-amine hydrobromide
CID 24186135
3-Azaniumylpropane-1-sulfonate
CID 6991996
3-(Methylsulfonyl)propan-1-amine
CID 21949286
2-Methylsulfonylsulfanylethanamine
CID 413295
2-(2-Aminoethylsulfonylsulfanyl)ethanamine
CID 437876
3-Aminopropane-1-sulfonate
CID 3578030
4-amino-N-methylbutane-1-sulfonamide
CID 61456555
N-propylmethanesulfonamide
CID 235967
2-Methanesulfonylpropan-1-amine
CID 54446112
N-ethylethane-1-sulfonamide
CID 3302035
N-(3-aminopropyl)ethane-1-sulfonamide
CID 24702447
3-(Methanesulfonylsulfanyl)propan-1-amine hydrobromide
CID 44118864

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonylsulfanylpropan-1-amine?
The IUPAC name of 3-methylsulfonylsulfanylpropan-1-amine (CID 2735412) is 3-methylsulfonylsulfanylpropan-1-amine.
What is the SMILES notation for 3-methylsulfonylsulfanylpropan-1-amine?
The canonical SMILES for 3-methylsulfonylsulfanylpropan-1-amine is CS(=O)(=O)SCCCN.
What is the InChIKey of 3-methylsulfonylsulfanylpropan-1-amine?
The InChIKey is VNSAROOCJXPTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NO2S2/c1-9(6,7)8-4-2-3-5/h2-5H2,1H3.
What are the key properties of 3-methylsulfonylsulfanylpropan-1-amine?
3-methylsulfonylsulfanylpropan-1-amine has a molecular weight of 169.27 g/mol, XLogP of 0.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonylsulfanylpropan-1-amine is sourced from PubChem (CID 2735412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).