1-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfinic acid

C11H19NO2S — CID 141149018

IUPAC1-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfinic acid
SMILESCCC(NCC1(C)C=CC=CC1)S(=O)O
InChIInChI=1S/C11H19NO2S/c1-3-10(15(13)14)12-9-11(2)7-5-4-6-8-11/h4-7,10,12H,3,8-9H2,1-2H3,(H,13,14)
InChIKeyGTYCVHYUPUOKTB-UHFFFAOYSA-N
MW229.35 g/mol
LogP2.06
Rot. Bonds5

About 1-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfinic acid

1-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfinic acid (PubChem CID 141149018) has the molecular formula C11H19NO2S and a molecular weight of 229.35 g/mol. Its IUPAC name is 1-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfinic acid.

Molecular Properties

Compound Name1-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfinic acid
PubChem CID141149018
Molecular FormulaC11H19NO2S
Molecular Weight229.35 g/mol
Exact Mass229.11
IUPAC Name1-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfinic acid
SMILESCCC(NCC1(C)C=CC=CC1)S(=O)O
InChIInChI=1S/C11H19NO2S/c1-3-10(15(13)14)12-9-11(2)7-5-4-6-8-11/h4-7,10,12H,3,8-9H2,1-2H3,(H,13,14)
InChIKeyGTYCVHYUPUOKTB-UHFFFAOYSA-N
XLogP2.06
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.35
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-difluoro-3-[[(1R)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]propane-1-sulfinic acid
CID 141149021
1-Fluoro-3-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfonic acid
CID 141149027
3-[(1-Methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfonic acid
CID 141149019
1-[(1-Methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfonic acid
CID 141149035
3-(Cyclohexa-1,5-dien-1-ylmethylamino)propane-1-sulfonic acid
CID 142775027

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfinic acid?
The IUPAC name of 1-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfinic acid (CID 141149018) is 1-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfinic acid.
What is the SMILES notation for 1-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfinic acid?
The canonical SMILES for 1-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfinic acid is CCC(NCC1(C)C=CC=CC1)S(=O)O.
What is the InChIKey of 1-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfinic acid?
The InChIKey is GTYCVHYUPUOKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2S/c1-3-10(15(13)14)12-9-11(2)7-5-4-6-8-11/h4-7,10,12H,3,8-9H2,1-2H3,(H,13,14).
What are the key properties of 1-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfinic acid?
1-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfinic acid has a molecular weight of 229.35 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfinic acid is sourced from PubChem (CID 141149018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).