Cleanal

C₆H₁₃NO₃S — CID 36689154

About Cleanal

Cleanal (PubChem CID 36689154) has the molecular formula C₆H₁₃NO₃S and a molecular weight of 179.24 g/mol. Its IUPAC name is (2R)-2-azaniumyl-3-(3-hydroxypropylsulfanyl)propanoate.

Molecular Properties

• Compound Name: Cleanal
• PubChem CID: 36689154
• Molecular Formula: C₆H₁₃NO₃S
• Molecular Weight: 179.24 g/mol
• Exact Mass: 179.06
• IUPAC Name: (2R)-2-azaniumyl-3-(3-hydroxypropylsulfanyl)propanoate
• SMILES: [NH3+][C@@H](CSCCCO)C(=O)[O-]
• InChI: InChI=1S/C6H13NO3S/c7-5(6(9)10)4-11-3-1-2-8/h5,8H,1-4,7H2,(H,9,10)/t5-/m0/s1
• InChIKey: KINWYTAUPKOPCQ-YFKPBYRVSA-N
• XLogP: -2.54
• TPSA: 88.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 11
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	179.24
LogP ≤ 5	-2.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Cleanal?

The IUPAC name of Cleanal (CID 36689154) is (2R)-2-azaniumyl-3-(3-hydroxypropylsulfanyl)propanoate.

What is the SMILES notation for Cleanal?

The canonical SMILES for Cleanal is [NH3+][C@@H](CSCCCO)C(=O)[O-].

What is the InChIKey of Cleanal?

The InChIKey is KINWYTAUPKOPCQ-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H13NO3S/c7-5(6(9)10)4-11-3-1-2-8/h5,8H,1-4,7H2,(H,9,10)/t5-/m0/s1.

What are the key properties of Cleanal?

Cleanal has a molecular weight of 179.24 g/mol, XLogP of -2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Cleanal is sourced from PubChem (CID 36689154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 36689154 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1254 — approved-drug record (CC BY-SA 4.0)

How this page is built: methodology · editorial policy & corrections.