(tert-butylamino)methanesulfinic acid

C5H13NO2S — CID 15204693

IUPAC(tert-butylamino)methanesulfinic acid
SMILESCC(C)(C)NCS(=O)O
InChIInChI=1S/C5H13NO2S/c1-5(2,3)6-4-9(7)8/h6H,4H2,1-3H3,(H,7,8)
InChIKeyDUIZCQQBONXMHQ-UHFFFAOYSA-N
MW151.23 g/mol
LogP0.55
Rot. Bonds2

About (tert-butylamino)methanesulfinic acid

(tert-butylamino)methanesulfinic acid (PubChem CID 15204693) has the molecular formula C5H13NO2S and a molecular weight of 151.23 g/mol. Its IUPAC name is (tert-butylamino)methanesulfinic acid.

Molecular Properties

Compound Name(tert-butylamino)methanesulfinic acid
PubChem CID15204693
Molecular FormulaC5H13NO2S
Molecular Weight151.23 g/mol
Exact Mass151.07
IUPAC Name(tert-butylamino)methanesulfinic acid
SMILESCC(C)(C)NCS(=O)O
InChIInChI=1S/C5H13NO2S/c1-5(2,3)6-4-9(7)8/h6H,4H2,1-3H3,(H,7,8)
InChIKeyDUIZCQQBONXMHQ-UHFFFAOYSA-N
XLogP0.55
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.23
LogP ≤ 50.55
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 (tert-butylamino)methanesulfinic acid?
The IUPAC name of (tert-butylamino)methanesulfinic acid (CID 15204693) is (tert-butylamino)methanesulfinic acid.
What is the SMILES notation for (tert-butylamino)methanesulfinic acid?
The canonical SMILES for (tert-butylamino)methanesulfinic acid is CC(C)(C)NCS(=O)O.
What is the InChIKey of (tert-butylamino)methanesulfinic acid?
The InChIKey is DUIZCQQBONXMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO2S/c1-5(2,3)6-4-9(7)8/h6H,4H2,1-3H3,(H,7,8).
What are the key properties of (tert-butylamino)methanesulfinic acid?
(tert-butylamino)methanesulfinic acid has a molecular weight of 151.23 g/mol, XLogP of 0.55, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (tert-butylamino)methanesulfinic acid is sourced from PubChem (CID 15204693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).