2-(methylsulfanylmethylamino)pent-3-enoic acid

C7H13NO2S — CID 91275485

IUPAC2-(methylsulfanylmethylamino)pent-3-enoic acid
SMILESCC=CC(NCSC)C(=O)O
InChIInChI=1S/C7H13NO2S/c1-3-4-6(7(9)10)8-5-11-2/h3-4,6,8H,5H2,1-2H3,(H,9,10)
InChIKeyWVJPTZQWPHAMFF-UHFFFAOYSA-N
MW175.25 g/mol
LogP0.93
Rot. Bonds5

About 2-(methylsulfanylmethylamino)pent-3-enoic acid

2-(methylsulfanylmethylamino)pent-3-enoic acid (PubChem CID 91275485) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is 2-(methylsulfanylmethylamino)pent-3-enoic acid.

Molecular Properties

Compound Name2-(methylsulfanylmethylamino)pent-3-enoic acid
PubChem CID91275485
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC Name2-(methylsulfanylmethylamino)pent-3-enoic acid
SMILESCC=CC(NCSC)C(=O)O
InChIInChI=1S/C7H13NO2S/c1-3-4-6(7(9)10)8-5-11-2/h3-4,6,8H,5H2,1-2H3,(H,9,10)
InChIKeyWVJPTZQWPHAMFF-UHFFFAOYSA-N
XLogP0.93
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfanylmethylamino)pent-3-enoic acid?
The IUPAC name of 2-(methylsulfanylmethylamino)pent-3-enoic acid (CID 91275485) is 2-(methylsulfanylmethylamino)pent-3-enoic acid.
What is the SMILES notation for 2-(methylsulfanylmethylamino)pent-3-enoic acid?
The canonical SMILES for 2-(methylsulfanylmethylamino)pent-3-enoic acid is CC=CC(NCSC)C(=O)O.
What is the InChIKey of 2-(methylsulfanylmethylamino)pent-3-enoic acid?
The InChIKey is WVJPTZQWPHAMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S/c1-3-4-6(7(9)10)8-5-11-2/h3-4,6,8H,5H2,1-2H3,(H,9,10).
What are the key properties of 2-(methylsulfanylmethylamino)pent-3-enoic acid?
2-(methylsulfanylmethylamino)pent-3-enoic acid has a molecular weight of 175.25 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfanylmethylamino)pent-3-enoic acid is sourced from PubChem (CID 91275485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).