2-[hydroxy(propan-2-yl)amino]ethanesulfinic acid

C5H13NO3S — CID 23382885

IUPAC2-[hydroxy(propan-2-yl)amino]ethanesulfinic acid
SMILESCC(C)N(O)CCS(=O)O
InChIInChI=1S/C5H13NO3S/c1-5(2)6(7)3-4-10(8)9/h5,7H,3-4H2,1-2H3,(H,8,9)
InChIKeyKLXNQDFRJPBSNT-UHFFFAOYSA-N
MW167.23 g/mol
LogP0.31
Rot. Bonds4

About 2-[hydroxy(propan-2-yl)amino]ethanesulfinic acid

2-[hydroxy(propan-2-yl)amino]ethanesulfinic acid (PubChem CID 23382885) has the molecular formula C5H13NO3S and a molecular weight of 167.23 g/mol. Its IUPAC name is 2-[hydroxy(propan-2-yl)amino]ethanesulfinic acid.

Molecular Properties

Compound Name2-[hydroxy(propan-2-yl)amino]ethanesulfinic acid
PubChem CID23382885
Molecular FormulaC5H13NO3S
Molecular Weight167.23 g/mol
Exact Mass167.06
IUPAC Name2-[hydroxy(propan-2-yl)amino]ethanesulfinic acid
SMILESCC(C)N(O)CCS(=O)O
InChIInChI=1S/C5H13NO3S/c1-5(2)6(7)3-4-10(8)9/h5,7H,3-4H2,1-2H3,(H,8,9)
InChIKeyKLXNQDFRJPBSNT-UHFFFAOYSA-N
XLogP0.31
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[methyl(sulfanyl)amino]ethanesulfinic acid
CID 123921217
N-(2-aminoethyl)-N-propan-2-ylhydroxylamine
CID 87369544
ethane-1,2-disulfinic acid
CID 15180980
2-[hydroxy(propan-2-yl)amino]ethanesulfonate
CID 58636265
carbanide;3-methylbutane-1-sulfinic acid;yttrium
CID 20602902
N-[2-[hydroxy(propan-2-yl)amino]ethyl]formamide
CID 18475247
N-ethyl-N-propan-2-ylhydroxylamine
CID 15055159
2-fluorosulfonylethanesulfinic acid
CID 175141191
2-[methylamino(sulfino)amino]propane
CID 150376162
4-methyloctane-1-sulfinic acid
CID 174406360
2-[propan-2-yl-[2-(sulfinoamino)ethyl]amino]propane
CID 57206059
4-methylpent-2-ene-1-sulfinic acid
CID 57111975

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy(propan-2-yl)amino]ethanesulfinic acid?
The IUPAC name of 2-[hydroxy(propan-2-yl)amino]ethanesulfinic acid (CID 23382885) is 2-[hydroxy(propan-2-yl)amino]ethanesulfinic acid.
What is the SMILES notation for 2-[hydroxy(propan-2-yl)amino]ethanesulfinic acid?
The canonical SMILES for 2-[hydroxy(propan-2-yl)amino]ethanesulfinic acid is CC(C)N(O)CCS(=O)O.
What is the InChIKey of 2-[hydroxy(propan-2-yl)amino]ethanesulfinic acid?
The InChIKey is KLXNQDFRJPBSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO3S/c1-5(2)6(7)3-4-10(8)9/h5,7H,3-4H2,1-2H3,(H,8,9).
What are the key properties of 2-[hydroxy(propan-2-yl)amino]ethanesulfinic acid?
2-[hydroxy(propan-2-yl)amino]ethanesulfinic acid has a molecular weight of 167.23 g/mol, XLogP of 0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy(propan-2-yl)amino]ethanesulfinic acid is sourced from PubChem (CID 23382885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).