3-[3,3-dimethylbutan-2-yl(sulfinato)amino]-2,2-dimethylbutane

C12H26NO2S- — CID 90932809

IUPAC3-[3,3-dimethylbutan-2-yl(sulfinato)amino]-2,2-dimethylbutane
SMILESCC(N(C(C)C(C)(C)C)S(=O)[O-])C(C)(C)C
InChIInChI=1S/C12H27NO2S/c1-9(11(3,4)5)13(16(14)15)10(2)12(6,7)8/h9-10H,1-8H3,(H,14,15)/p-1
InChIKeyNKIBWKKSLKVGPE-UHFFFAOYSA-M
MW248.41 g/mol
LogP2.95
Rot. Bonds3

About 3-[3,3-dimethylbutan-2-yl(sulfinato)amino]-2,2-dimethylbutane

3-[3,3-dimethylbutan-2-yl(sulfinato)amino]-2,2-dimethylbutane (PubChem CID 90932809) has the molecular formula C12H26NO2S- and a molecular weight of 248.41 g/mol. Its IUPAC name is 3-[3,3-dimethylbutan-2-yl(sulfinato)amino]-2,2-dimethylbutane.

Molecular Properties

Compound Name3-[3,3-dimethylbutan-2-yl(sulfinato)amino]-2,2-dimethylbutane
PubChem CID90932809
Molecular FormulaC12H26NO2S-
Molecular Weight248.41 g/mol
Exact Mass248.17
IUPAC Name3-[3,3-dimethylbutan-2-yl(sulfinato)amino]-2,2-dimethylbutane
SMILESCC(N(C(C)C(C)(C)C)S(=O)[O-])C(C)(C)C
InChIInChI=1S/C12H27NO2S/c1-9(11(3,4)5)13(16(14)15)10(2)12(6,7)8/h9-10H,1-8H3,(H,14,15)/p-1
InChIKeyNKIBWKKSLKVGPE-UHFFFAOYSA-M
XLogP2.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 52.95
H-Bond Donors ≤ 50
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-[3,3-dimethylbutan-2-yl(sulfinato)amino]-2,2-dimethylbutane?
The IUPAC name of 3-[3,3-dimethylbutan-2-yl(sulfinato)amino]-2,2-dimethylbutane (CID 90932809) is 3-[3,3-dimethylbutan-2-yl(sulfinato)amino]-2,2-dimethylbutane.
What is the SMILES notation for 3-[3,3-dimethylbutan-2-yl(sulfinato)amino]-2,2-dimethylbutane?
The canonical SMILES for 3-[3,3-dimethylbutan-2-yl(sulfinato)amino]-2,2-dimethylbutane is CC(N(C(C)C(C)(C)C)S(=O)[O-])C(C)(C)C.
What is the InChIKey of 3-[3,3-dimethylbutan-2-yl(sulfinato)amino]-2,2-dimethylbutane?
The InChIKey is NKIBWKKSLKVGPE-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H27NO2S/c1-9(11(3,4)5)13(16(14)15)10(2)12(6,7)8/h9-10H,1-8H3,(H,14,15)/p-1.
What are the key properties of 3-[3,3-dimethylbutan-2-yl(sulfinato)amino]-2,2-dimethylbutane?
3-[3,3-dimethylbutan-2-yl(sulfinato)amino]-2,2-dimethylbutane has a molecular weight of 248.41 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,3-dimethylbutan-2-yl(sulfinato)amino]-2,2-dimethylbutane is sourced from PubChem (CID 90932809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).