3-ethyl-2,2-dimethyl-3-(sulfinatoamino)pentane

C9H20NO2S- — CID 57421739

IUPAC3-ethyl-2,2-dimethyl-3-(sulfinatoamino)pentane
SMILESCCC(CC)(NS(=O)[O-])C(C)(C)C
InChIInChI=1S/C9H21NO2S/c1-6-9(7-2,8(3,4)5)10-13(11)12/h10H,6-7H2,1-5H3,(H,11,12)/p-1
InChIKeyUJPATLABYPLZIY-UHFFFAOYSA-M
MW206.33 g/mol
LogP1.98
Rot. Bonds4

About 3-ethyl-2,2-dimethyl-3-(sulfinatoamino)pentane

3-ethyl-2,2-dimethyl-3-(sulfinatoamino)pentane (PubChem CID 57421739) has the molecular formula C9H20NO2S- and a molecular weight of 206.33 g/mol. Its IUPAC name is 3-ethyl-2,2-dimethyl-3-(sulfinatoamino)pentane.

Molecular Properties

Compound Name3-ethyl-2,2-dimethyl-3-(sulfinatoamino)pentane
PubChem CID57421739
Molecular FormulaC9H20NO2S-
Molecular Weight206.33 g/mol
Exact Mass206.12
IUPAC Name3-ethyl-2,2-dimethyl-3-(sulfinatoamino)pentane
SMILESCCC(CC)(NS(=O)[O-])C(C)(C)C
InChIInChI=1S/C9H21NO2S/c1-6-9(7-2,8(3,4)5)10-13(11)12/h10H,6-7H2,1-5H3,(H,11,12)/p-1
InChIKeyUJPATLABYPLZIY-UHFFFAOYSA-M
XLogP1.98
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 51.98
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 3-ethyl-2,2-dimethyl-3-(sulfinatoamino)pentane?
The IUPAC name of 3-ethyl-2,2-dimethyl-3-(sulfinatoamino)pentane (CID 57421739) is 3-ethyl-2,2-dimethyl-3-(sulfinatoamino)pentane.
What is the SMILES notation for 3-ethyl-2,2-dimethyl-3-(sulfinatoamino)pentane?
The canonical SMILES for 3-ethyl-2,2-dimethyl-3-(sulfinatoamino)pentane is CCC(CC)(NS(=O)[O-])C(C)(C)C.
What is the InChIKey of 3-ethyl-2,2-dimethyl-3-(sulfinatoamino)pentane?
The InChIKey is UJPATLABYPLZIY-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H21NO2S/c1-6-9(7-2,8(3,4)5)10-13(11)12/h10H,6-7H2,1-5H3,(H,11,12)/p-1.
What are the key properties of 3-ethyl-2,2-dimethyl-3-(sulfinatoamino)pentane?
3-ethyl-2,2-dimethyl-3-(sulfinatoamino)pentane has a molecular weight of 206.33 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2,2-dimethyl-3-(sulfinatoamino)pentane is sourced from PubChem (CID 57421739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).