(3-sulfanylpropylamino) 3-sulfanylpropane-1-sulfonate

C6H15NO3S3 — CID 134219685

IUPAC(3-sulfanylpropylamino) 3-sulfanylpropane-1-sulfonate
SMILESO=S(=O)(CCCS)ONCCCS
InChIInChI=1S/C6H15NO3S3/c8-13(9,6-2-5-12)10-7-3-1-4-11/h7,11-12H,1-6H2
InChIKeyNYYKDRFTLWAYHU-UHFFFAOYSA-N
MW245.39 g/mol
LogP0.48
Rot. Bonds8

About (3-sulfanylpropylamino) 3-sulfanylpropane-1-sulfonate

(3-sulfanylpropylamino) 3-sulfanylpropane-1-sulfonate (PubChem CID 134219685) has the molecular formula C6H15NO3S3 and a molecular weight of 245.39 g/mol. Its IUPAC name is (3-sulfanylpropylamino) 3-sulfanylpropane-1-sulfonate.

Molecular Properties

Compound Name(3-sulfanylpropylamino) 3-sulfanylpropane-1-sulfonate
PubChem CID134219685
Molecular FormulaC6H15NO3S3
Molecular Weight245.39 g/mol
Exact Mass245.02
IUPAC Name(3-sulfanylpropylamino) 3-sulfanylpropane-1-sulfonate
SMILESO=S(=O)(CCCS)ONCCCS
InChIInChI=1S/C6H15NO3S3/c8-13(9,6-2-5-12)10-7-3-1-4-11/h7,11-12H,1-6H2
InChIKeyNYYKDRFTLWAYHU-UHFFFAOYSA-N
XLogP0.48
TPSA55.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-sulfanylpropylamino) 3-sulfanylpropane-1-sulfonate?
The IUPAC name of (3-sulfanylpropylamino) 3-sulfanylpropane-1-sulfonate (CID 134219685) is (3-sulfanylpropylamino) 3-sulfanylpropane-1-sulfonate.
What is the SMILES notation for (3-sulfanylpropylamino) 3-sulfanylpropane-1-sulfonate?
The canonical SMILES for (3-sulfanylpropylamino) 3-sulfanylpropane-1-sulfonate is O=S(=O)(CCCS)ONCCCS.
What is the InChIKey of (3-sulfanylpropylamino) 3-sulfanylpropane-1-sulfonate?
The InChIKey is NYYKDRFTLWAYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO3S3/c8-13(9,6-2-5-12)10-7-3-1-4-11/h7,11-12H,1-6H2.
What are the key properties of (3-sulfanylpropylamino) 3-sulfanylpropane-1-sulfonate?
(3-sulfanylpropylamino) 3-sulfanylpropane-1-sulfonate has a molecular weight of 245.39 g/mol, XLogP of 0.48, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-sulfanylpropylamino) 3-sulfanylpropane-1-sulfonate is sourced from PubChem (CID 134219685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).