2-amino-5-methoxy-3-sulfanylpentanal

C6H13NO2S — CID 174251334

IUPAC2-amino-5-methoxy-3-sulfanylpentanal
SMILESCOCCC(S)C(N)C=O
InChIInChI=1S/C6H13NO2S/c1-9-3-2-6(10)5(7)4-8/h4-6,10H,2-3,7H2,1H3
InChIKeyBSGNETPKVRRZKI-UHFFFAOYSA-N
MW163.24 g/mol
LogP-0.15
Rot. Bonds5

About 2-amino-5-methoxy-3-sulfanylpentanal

2-amino-5-methoxy-3-sulfanylpentanal (PubChem CID 174251334) has the molecular formula C6H13NO2S and a molecular weight of 163.24 g/mol. Its IUPAC name is 2-amino-5-methoxy-3-sulfanylpentanal.

Molecular Properties

Compound Name2-amino-5-methoxy-3-sulfanylpentanal
PubChem CID174251334
Molecular FormulaC6H13NO2S
Molecular Weight163.24 g/mol
Exact Mass163.07
IUPAC Name2-amino-5-methoxy-3-sulfanylpentanal
SMILESCOCCC(S)C(N)C=O
InChIInChI=1S/C6H13NO2S/c1-9-3-2-6(10)5(7)4-8/h4-6,10H,2-3,7H2,1H3
InChIKeyBSGNETPKVRRZKI-UHFFFAOYSA-N
XLogP-0.15
TPSA52.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.24
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-methoxy-3-sulfanylpentanal?
The IUPAC name of 2-amino-5-methoxy-3-sulfanylpentanal (CID 174251334) is 2-amino-5-methoxy-3-sulfanylpentanal.
What is the SMILES notation for 2-amino-5-methoxy-3-sulfanylpentanal?
The canonical SMILES for 2-amino-5-methoxy-3-sulfanylpentanal is COCCC(S)C(N)C=O.
What is the InChIKey of 2-amino-5-methoxy-3-sulfanylpentanal?
The InChIKey is BSGNETPKVRRZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO2S/c1-9-3-2-6(10)5(7)4-8/h4-6,10H,2-3,7H2,1H3.
What are the key properties of 2-amino-5-methoxy-3-sulfanylpentanal?
2-amino-5-methoxy-3-sulfanylpentanal has a molecular weight of 163.24 g/mol, XLogP of -0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-methoxy-3-sulfanylpentanal is sourced from PubChem (CID 174251334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).