[(E)-3-[[(2S)-butan-2-yl]-methylamino]prop-1-enyl]imino-(methylideneamino)methanesulfinic acid

C10H19N3O2S — CID 126636729

IUPAC[(E)-3-[[(2S)-butan-2-yl]-methylamino]prop-1-enyl]imino-(methylideneamino)methanesulfinic acid
SMILESC=N/C(=N\C=C\CN(C)[C@@H](C)CC)S(=O)O
InChIInChI=1S/C10H19N3O2S/c1-5-9(2)13(4)8-6-7-12-10(11-3)16(14)15/h6-7,9H,3,5,8H2,1-2,4H3,(H,14,15)/b7-6+,12-10+/t9-/m0/s1
InChIKeyAPABNJVWUDYPJJ-PDDCQJEQSA-N
MW245.35 g/mol
LogP1.51
Rot. Bonds5

About [(E)-3-[[(2S)-butan-2-yl]-methylamino]prop-1-enyl]imino-(methylideneamino)methanesulfinic acid

[(E)-3-[[(2S)-butan-2-yl]-methylamino]prop-1-enyl]imino-(methylideneamino)methanesulfinic acid (PubChem CID 126636729) has the molecular formula C10H19N3O2S and a molecular weight of 245.35 g/mol. Its IUPAC name is [(E)-3-[[(2S)-butan-2-yl]-methylamino]prop-1-enyl]imino-(methylideneamino)methanesulfinic acid.

Molecular Properties

Compound Name[(E)-3-[[(2S)-butan-2-yl]-methylamino]prop-1-enyl]imino-(methylideneamino)methanesulfinic acid
PubChem CID126636729
Molecular FormulaC10H19N3O2S
Molecular Weight245.35 g/mol
Exact Mass245.12
IUPAC Name[(E)-3-[[(2S)-butan-2-yl]-methylamino]prop-1-enyl]imino-(methylideneamino)methanesulfinic acid
SMILESC=N/C(=N\C=C\CN(C)[C@@H](C)CC)S(=O)O
InChIInChI=1S/C10H19N3O2S/c1-5-9(2)13(4)8-6-7-12-10(11-3)16(14)15/h6-7,9H,3,5,8H2,1-2,4H3,(H,14,15)/b7-6+,12-10+/t9-/m0/s1
InChIKeyAPABNJVWUDYPJJ-PDDCQJEQSA-N
XLogP1.51
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-[[(2S)-butan-2-yl]-methylamino]prop-1-enyl]imino-(methylideneamino)methanesulfinic acid?
The IUPAC name of [(E)-3-[[(2S)-butan-2-yl]-methylamino]prop-1-enyl]imino-(methylideneamino)methanesulfinic acid (CID 126636729) is [(E)-3-[[(2S)-butan-2-yl]-methylamino]prop-1-enyl]imino-(methylideneamino)methanesulfinic acid.
What is the SMILES notation for [(E)-3-[[(2S)-butan-2-yl]-methylamino]prop-1-enyl]imino-(methylideneamino)methanesulfinic acid?
The canonical SMILES for [(E)-3-[[(2S)-butan-2-yl]-methylamino]prop-1-enyl]imino-(methylideneamino)methanesulfinic acid is C=N/C(=N\C=C\CN(C)[C@@H](C)CC)S(=O)O.
What is the InChIKey of [(E)-3-[[(2S)-butan-2-yl]-methylamino]prop-1-enyl]imino-(methylideneamino)methanesulfinic acid?
The InChIKey is APABNJVWUDYPJJ-PDDCQJEQSA-N. The full InChI is InChI=1S/C10H19N3O2S/c1-5-9(2)13(4)8-6-7-12-10(11-3)16(14)15/h6-7,9H,3,5,8H2,1-2,4H3,(H,14,15)/b7-6+,12-10+/t9-/m0/s1.
What are the key properties of [(E)-3-[[(2S)-butan-2-yl]-methylamino]prop-1-enyl]imino-(methylideneamino)methanesulfinic acid?
[(E)-3-[[(2S)-butan-2-yl]-methylamino]prop-1-enyl]imino-(methylideneamino)methanesulfinic acid has a molecular weight of 245.35 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-[[(2S)-butan-2-yl]-methylamino]prop-1-enyl]imino-(methylideneamino)methanesulfinic acid is sourced from PubChem (CID 126636729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).