2,4,4-trimethyl-1-(sulfinatoamino)pentane

C8H18NO2S- — CID 57421733

IUPAC2,4,4-trimethyl-1-(sulfinatoamino)pentane
SMILESCC(CNS(=O)[O-])CC(C)(C)C
InChIInChI=1S/C8H19NO2S/c1-7(5-8(2,3)4)6-9-12(10)11/h7,9H,5-6H2,1-4H3,(H,10,11)/p-1
InChIKeyKHEJXQXLLDZMFP-UHFFFAOYSA-M
MW192.30 g/mol
LogP1.44
Rot. Bonds4

About 2,4,4-trimethyl-1-(sulfinatoamino)pentane

2,4,4-trimethyl-1-(sulfinatoamino)pentane (PubChem CID 57421733) has the molecular formula C8H18NO2S- and a molecular weight of 192.30 g/mol. Its IUPAC name is 2,4,4-trimethyl-1-(sulfinatoamino)pentane.

Molecular Properties

Compound Name2,4,4-trimethyl-1-(sulfinatoamino)pentane
PubChem CID57421733
Molecular FormulaC8H18NO2S-
Molecular Weight192.30 g/mol
Exact Mass192.11
IUPAC Name2,4,4-trimethyl-1-(sulfinatoamino)pentane
SMILESCC(CNS(=O)[O-])CC(C)(C)C
InChIInChI=1S/C8H19NO2S/c1-7(5-8(2,3)4)6-9-12(10)11/h7,9H,5-6H2,1-4H3,(H,10,11)/p-1
InChIKeyKHEJXQXLLDZMFP-UHFFFAOYSA-M
XLogP1.44
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 51.44
H-Bond Donors ≤ 51
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 2,4,4-trimethyl-1-(sulfinatoamino)pentane?
The IUPAC name of 2,4,4-trimethyl-1-(sulfinatoamino)pentane (CID 57421733) is 2,4,4-trimethyl-1-(sulfinatoamino)pentane.
What is the SMILES notation for 2,4,4-trimethyl-1-(sulfinatoamino)pentane?
The canonical SMILES for 2,4,4-trimethyl-1-(sulfinatoamino)pentane is CC(CNS(=O)[O-])CC(C)(C)C.
What is the InChIKey of 2,4,4-trimethyl-1-(sulfinatoamino)pentane?
The InChIKey is KHEJXQXLLDZMFP-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H19NO2S/c1-7(5-8(2,3)4)6-9-12(10)11/h7,9H,5-6H2,1-4H3,(H,10,11)/p-1.
What are the key properties of 2,4,4-trimethyl-1-(sulfinatoamino)pentane?
2,4,4-trimethyl-1-(sulfinatoamino)pentane has a molecular weight of 192.30 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethyl-1-(sulfinatoamino)pentane is sourced from PubChem (CID 57421733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).