4-(methylamino)butane-1-sulfinic acid

C5H13NO2S — CID 123806631

IUPAC4-(methylamino)butane-1-sulfinic acid
SMILESCNCCCCS(=O)O
InChIInChI=1S/C5H13NO2S/c1-6-4-2-3-5-9(7)8/h6H,2-5H2,1H3,(H,7,8)
InChIKeyMJCPBUGQCPTCJV-UHFFFAOYSA-N
MW151.23 g/mol
LogP0.21
Rot. Bonds5

About 4-(methylamino)butane-1-sulfinic acid

4-(methylamino)butane-1-sulfinic acid (PubChem CID 123806631) has the molecular formula C5H13NO2S and a molecular weight of 151.23 g/mol. Its IUPAC name is 4-(methylamino)butane-1-sulfinic acid.

Molecular Properties

Compound Name4-(methylamino)butane-1-sulfinic acid
PubChem CID123806631
Molecular FormulaC5H13NO2S
Molecular Weight151.23 g/mol
Exact Mass151.07
IUPAC Name4-(methylamino)butane-1-sulfinic acid
SMILESCNCCCCS(=O)O
InChIInChI=1S/C5H13NO2S/c1-6-4-2-3-5-9(7)8/h6H,2-5H2,1H3,(H,7,8)
InChIKeyMJCPBUGQCPTCJV-UHFFFAOYSA-N
XLogP0.21
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.23
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-Methyltaurine
CID 7882
3-(Methylamino)propane-1-sulfonic acid
CID 20504852
2-(Butylamino)ethanesulphonic acid
CID 87147
Ethanesulfonic acid, 2-(ethylamino)-
CID 10176225
3-(Methylamino)propane-1-sulfonic acid hydrochloride
CID 165669284
1-Propanesulfonic acid, 3-(pentylamino)-
CID 11171821
Agn-PC-0nhgeb
CID 11194685
Isopropyltaurine
CID 12260055
3-Isobutylamino-1-propanesulfonic acid
CID 17907945
1-Aminobutane-2-sulfonic acid
CID 18930800
3-(1-Propylamino)-1-propanesulfonic acid
CID 18997993
Isobutyltaurine
CID 19922530

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)butane-1-sulfinic acid?
The IUPAC name of 4-(methylamino)butane-1-sulfinic acid (CID 123806631) is 4-(methylamino)butane-1-sulfinic acid.
What is the SMILES notation for 4-(methylamino)butane-1-sulfinic acid?
The canonical SMILES for 4-(methylamino)butane-1-sulfinic acid is CNCCCCS(=O)O.
What is the InChIKey of 4-(methylamino)butane-1-sulfinic acid?
The InChIKey is MJCPBUGQCPTCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO2S/c1-6-4-2-3-5-9(7)8/h6H,2-5H2,1H3,(H,7,8).
What are the key properties of 4-(methylamino)butane-1-sulfinic acid?
4-(methylamino)butane-1-sulfinic acid has a molecular weight of 151.23 g/mol, XLogP of 0.21, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)butane-1-sulfinic acid is sourced from PubChem (CID 123806631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).