2-prop-2-ynylsulfanylethanamine;2-prop-2-ynylsulfonylpropan-1-amine

C11H20N2O2S2 — CID 158710790

IUPAC2-prop-2-ynylsulfanylethanamine;2-prop-2-ynylsulfonylpropan-1-amine
SMILESC#CCS(=O)(=O)C(C)CN.C#CCSCCN
InChIInChI=1S/C6H11NO2S.C5H9NS/c1-3-4-10(8,9)6(2)5-7;1-2-4-7-5-3-6/h1,6H,4-5,7H2,2H3;1H,3-6H2
InChIKeyIIRNYUBDNGUZPP-UHFFFAOYSA-N
MW276.43 g/mol
LogP-0.31
Rot. Bonds6

About 2-prop-2-ynylsulfanylethanamine;2-prop-2-ynylsulfonylpropan-1-amine

2-prop-2-ynylsulfanylethanamine;2-prop-2-ynylsulfonylpropan-1-amine (PubChem CID 158710790) has the molecular formula C11H20N2O2S2 and a molecular weight of 276.43 g/mol. Its IUPAC name is 2-prop-2-ynylsulfanylethanamine;2-prop-2-ynylsulfonylpropan-1-amine.

Molecular Properties

Compound Name2-prop-2-ynylsulfanylethanamine;2-prop-2-ynylsulfonylpropan-1-amine
PubChem CID158710790
Molecular FormulaC11H20N2O2S2
Molecular Weight276.43 g/mol
Exact Mass276.10
IUPAC Name2-prop-2-ynylsulfanylethanamine;2-prop-2-ynylsulfonylpropan-1-amine
SMILESC#CCS(=O)(=O)C(C)CN.C#CCSCCN
InChIInChI=1S/C6H11NO2S.C5H9NS/c1-3-4-10(8,9)6(2)5-7;1-2-4-7-5-3-6/h1,6H,4-5,7H2,2H3;1H,3-6H2
InChIKeyIIRNYUBDNGUZPP-UHFFFAOYSA-N
XLogP-0.31
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.43
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-prop-2-ynylsulfanylethanamine;2-prop-2-ynylsulfonylpropan-1-amine?
The IUPAC name of 2-prop-2-ynylsulfanylethanamine;2-prop-2-ynylsulfonylpropan-1-amine (CID 158710790) is 2-prop-2-ynylsulfanylethanamine;2-prop-2-ynylsulfonylpropan-1-amine.
What is the SMILES notation for 2-prop-2-ynylsulfanylethanamine;2-prop-2-ynylsulfonylpropan-1-amine?
The canonical SMILES for 2-prop-2-ynylsulfanylethanamine;2-prop-2-ynylsulfonylpropan-1-amine is C#CCS(=O)(=O)C(C)CN.C#CCSCCN.
What is the InChIKey of 2-prop-2-ynylsulfanylethanamine;2-prop-2-ynylsulfonylpropan-1-amine?
The InChIKey is IIRNYUBDNGUZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2S.C5H9NS/c1-3-4-10(8,9)6(2)5-7;1-2-4-7-5-3-6/h1,6H,4-5,7H2,2H3;1H,3-6H2.
What are the key properties of 2-prop-2-ynylsulfanylethanamine;2-prop-2-ynylsulfonylpropan-1-amine?
2-prop-2-ynylsulfanylethanamine;2-prop-2-ynylsulfonylpropan-1-amine has a molecular weight of 276.43 g/mol, XLogP of -0.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-ynylsulfanylethanamine;2-prop-2-ynylsulfonylpropan-1-amine is sourced from PubChem (CID 158710790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).