3-(trioxidanylsulfanyl)propan-1-amine

C3H9NO3S — CID 58031121

IUPAC3-(trioxidanylsulfanyl)propan-1-amine
SMILESNCCCSOOO
InChIInChI=1S/C3H9NO3S/c4-2-1-3-8-7-6-5/h5H,1-4H2
InChIKeyKYZOTVIRFJJFBS-UHFFFAOYSA-N
MW139.18 g/mol
LogP0.40
Rot. Bonds5

About 3-(trioxidanylsulfanyl)propan-1-amine

3-(trioxidanylsulfanyl)propan-1-amine (PubChem CID 58031121) has the molecular formula C3H9NO3S and a molecular weight of 139.18 g/mol. Its IUPAC name is 3-(trioxidanylsulfanyl)propan-1-amine.

Molecular Properties

Compound Name3-(trioxidanylsulfanyl)propan-1-amine
PubChem CID58031121
Molecular FormulaC3H9NO3S
Molecular Weight139.18 g/mol
Exact Mass139.03
IUPAC Name3-(trioxidanylsulfanyl)propan-1-amine
SMILESNCCCSOOO
InChIInChI=1S/C3H9NO3S/c4-2-1-3-8-7-6-5/h5H,1-4H2
InChIKeyKYZOTVIRFJJFBS-UHFFFAOYSA-N
XLogP0.40
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.18
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(trioxidanylsulfanyl)propan-1-amine?
The IUPAC name of 3-(trioxidanylsulfanyl)propan-1-amine (CID 58031121) is 3-(trioxidanylsulfanyl)propan-1-amine.
What is the SMILES notation for 3-(trioxidanylsulfanyl)propan-1-amine?
The canonical SMILES for 3-(trioxidanylsulfanyl)propan-1-amine is NCCCSOOO.
What is the InChIKey of 3-(trioxidanylsulfanyl)propan-1-amine?
The InChIKey is KYZOTVIRFJJFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9NO3S/c4-2-1-3-8-7-6-5/h5H,1-4H2.
What are the key properties of 3-(trioxidanylsulfanyl)propan-1-amine?
3-(trioxidanylsulfanyl)propan-1-amine has a molecular weight of 139.18 g/mol, XLogP of 0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trioxidanylsulfanyl)propan-1-amine is sourced from PubChem (CID 58031121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).