N-propyl-1-sulfanylethanesulfonamide

C5H13NO2S2 — CID 126694662

IUPACN-propyl-1-sulfanylethanesulfonamide
SMILESCCCNS(=O)(=O)C(C)S
InChIInChI=1S/C5H13NO2S2/c1-3-4-6-10(7,8)5(2)9/h5-6,9H,3-4H2,1-2H3
InChIKeyKOKIYWSSACIWMK-UHFFFAOYSA-N
MW183.30 g/mol
LogP0.59
Rot. Bonds4

About N-propyl-1-sulfanylethanesulfonamide

N-propyl-1-sulfanylethanesulfonamide (PubChem CID 126694662) has the molecular formula C5H13NO2S2 and a molecular weight of 183.30 g/mol. Its IUPAC name is N-propyl-1-sulfanylethanesulfonamide.

Molecular Properties

Compound NameN-propyl-1-sulfanylethanesulfonamide
PubChem CID126694662
Molecular FormulaC5H13NO2S2
Molecular Weight183.30 g/mol
Exact Mass183.04
IUPAC NameN-propyl-1-sulfanylethanesulfonamide
SMILESCCCNS(=O)(=O)C(C)S
InChIInChI=1S/C5H13NO2S2/c1-3-4-6-10(7,8)5(2)9/h5-6,9H,3-4H2,1-2H3
InChIKeyKOKIYWSSACIWMK-UHFFFAOYSA-N
XLogP0.59
TPSA46.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.30
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-propyl-1-sulfanylethanesulfonamide?
The IUPAC name of N-propyl-1-sulfanylethanesulfonamide (CID 126694662) is N-propyl-1-sulfanylethanesulfonamide.
What is the SMILES notation for N-propyl-1-sulfanylethanesulfonamide?
The canonical SMILES for N-propyl-1-sulfanylethanesulfonamide is CCCNS(=O)(=O)C(C)S.
What is the InChIKey of N-propyl-1-sulfanylethanesulfonamide?
The InChIKey is KOKIYWSSACIWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO2S2/c1-3-4-6-10(7,8)5(2)9/h5-6,9H,3-4H2,1-2H3.
What are the key properties of N-propyl-1-sulfanylethanesulfonamide?
N-propyl-1-sulfanylethanesulfonamide has a molecular weight of 183.30 g/mol, XLogP of 0.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-1-sulfanylethanesulfonamide is sourced from PubChem (CID 126694662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).