3-(tert-butylamino)-2-fluoropropane-1-sulfinic acid

C7H16FNO2S — CID 58691911

IUPAC3-(tert-butylamino)-2-fluoropropane-1-sulfinic acid
SMILESCC(C)(C)NCC(F)CS(=O)O
InChIInChI=1S/C7H16FNO2S/c1-7(2,3)9-4-6(8)5-12(10)11/h6,9H,4-5H2,1-3H3,(H,10,11)
InChIKeySSJCRXCZNBXIOI-UHFFFAOYSA-N
MW197.27 g/mol
LogP0.93
Rot. Bonds4

About 3-(tert-butylamino)-2-fluoropropane-1-sulfinic acid

3-(tert-butylamino)-2-fluoropropane-1-sulfinic acid (PubChem CID 58691911) has the molecular formula C7H16FNO2S and a molecular weight of 197.27 g/mol. Its IUPAC name is 3-(tert-butylamino)-2-fluoropropane-1-sulfinic acid.

Molecular Properties

Compound Name3-(tert-butylamino)-2-fluoropropane-1-sulfinic acid
PubChem CID58691911
Molecular FormulaC7H16FNO2S
Molecular Weight197.27 g/mol
Exact Mass197.09
IUPAC Name3-(tert-butylamino)-2-fluoropropane-1-sulfinic acid
SMILESCC(C)(C)NCC(F)CS(=O)O
InChIInChI=1S/C7H16FNO2S/c1-7(2,3)9-4-6(8)5-12(10)11/h6,9H,4-5H2,1-3H3,(H,10,11)
InChIKeySSJCRXCZNBXIOI-UHFFFAOYSA-N
XLogP0.93
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.27
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylamino)-2-fluoropropane-1-sulfinic acid?
The IUPAC name of 3-(tert-butylamino)-2-fluoropropane-1-sulfinic acid (CID 58691911) is 3-(tert-butylamino)-2-fluoropropane-1-sulfinic acid.
What is the SMILES notation for 3-(tert-butylamino)-2-fluoropropane-1-sulfinic acid?
The canonical SMILES for 3-(tert-butylamino)-2-fluoropropane-1-sulfinic acid is CC(C)(C)NCC(F)CS(=O)O.
What is the InChIKey of 3-(tert-butylamino)-2-fluoropropane-1-sulfinic acid?
The InChIKey is SSJCRXCZNBXIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16FNO2S/c1-7(2,3)9-4-6(8)5-12(10)11/h6,9H,4-5H2,1-3H3,(H,10,11).
What are the key properties of 3-(tert-butylamino)-2-fluoropropane-1-sulfinic acid?
3-(tert-butylamino)-2-fluoropropane-1-sulfinic acid has a molecular weight of 197.27 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylamino)-2-fluoropropane-1-sulfinic acid is sourced from PubChem (CID 58691911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).