3-methyl-1-(sulfinatoamino)but-2-ene

C5H10NO2S- — CID 175175707

IUPAC3-methyl-1-(sulfinatoamino)but-2-ene
SMILESCC(C)=CCNS(=O)[O-]
InChIInChI=1S/C5H11NO2S/c1-5(2)3-4-6-9(7)8/h3,6H,4H2,1-2H3,(H,7,8)/p-1
InChIKeyNRIMOZPXIUXMLT-UHFFFAOYSA-M
MW148.21 g/mol
LogP0.34
Rot. Bonds3

About 3-methyl-1-(sulfinatoamino)but-2-ene

3-methyl-1-(sulfinatoamino)but-2-ene (PubChem CID 175175707) has the molecular formula C5H10NO2S- and a molecular weight of 148.21 g/mol. Its IUPAC name is 3-methyl-1-(sulfinatoamino)but-2-ene.

Molecular Properties

Compound Name3-methyl-1-(sulfinatoamino)but-2-ene
PubChem CID175175707
Molecular FormulaC5H10NO2S-
Molecular Weight148.21 g/mol
Exact Mass148.04
IUPAC Name3-methyl-1-(sulfinatoamino)but-2-ene
SMILESCC(C)=CCNS(=O)[O-]
InChIInChI=1S/C5H11NO2S/c1-5(2)3-4-6-9(7)8/h3,6H,4H2,1-2H3,(H,7,8)/p-1
InChIKeyNRIMOZPXIUXMLT-UHFFFAOYSA-M
XLogP0.34
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,3-dimethylbut-2-en-1-amine
CID 12688299
1-chloro-3-(sulfinatoamino)prop-1-ene
CID 91571333
N,3-dimethylbut-2-en-1-amine;hydrochloride
CID 155386233
1-hydroxy-4-(sulfinatoamino)butane
CID 57002604
1-hydroxy-5-(sulfinatoamino)pentane
CID 91602257
2-[propan-2-yl-[(sulfinatoamino)methyl]amino]propane
CID 57302557
1,1-dihydroxy-2-(sulfinatoamino)ethane
CID 91361283
cyano-(sulfinatoamino)methane
CID 58899516
(Z)-2-methyl-4-(3-methylbut-2-enylamino)but-2-enoic acid
CID 106190572
(sulfinatoamino)methylsulfonylethane
CID 91198760
3-methyl-N-propylbut-2-en-1-amine
CID 55206819
3-methylbut-2-enyl nitrate
CID 10219448

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(sulfinatoamino)but-2-ene?
The IUPAC name of 3-methyl-1-(sulfinatoamino)but-2-ene (CID 175175707) is 3-methyl-1-(sulfinatoamino)but-2-ene.
What is the SMILES notation for 3-methyl-1-(sulfinatoamino)but-2-ene?
The canonical SMILES for 3-methyl-1-(sulfinatoamino)but-2-ene is CC(C)=CCNS(=O)[O-].
What is the InChIKey of 3-methyl-1-(sulfinatoamino)but-2-ene?
The InChIKey is NRIMOZPXIUXMLT-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H11NO2S/c1-5(2)3-4-6-9(7)8/h3,6H,4H2,1-2H3,(H,7,8)/p-1.
What are the key properties of 3-methyl-1-(sulfinatoamino)but-2-ene?
3-methyl-1-(sulfinatoamino)but-2-ene has a molecular weight of 148.21 g/mol, XLogP of 0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(sulfinatoamino)but-2-ene is sourced from PubChem (CID 175175707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).