3,5,5-trimethyl-1-(sulfinatoamino)hexane

C9H20NO2S- — CID 57421741

IUPAC3,5,5-trimethyl-1-(sulfinatoamino)hexane
SMILESCC(CCNS(=O)[O-])CC(C)(C)C
InChIInChI=1S/C9H21NO2S/c1-8(7-9(2,3)4)5-6-10-13(11)12/h8,10H,5-7H2,1-4H3,(H,11,12)/p-1
InChIKeyVRQKVQAANAKWOQ-UHFFFAOYSA-M
MW206.33 g/mol
LogP1.83
Rot. Bonds5

About 3,5,5-trimethyl-1-(sulfinatoamino)hexane

3,5,5-trimethyl-1-(sulfinatoamino)hexane (PubChem CID 57421741) has the molecular formula C9H20NO2S- and a molecular weight of 206.33 g/mol. Its IUPAC name is 3,5,5-trimethyl-1-(sulfinatoamino)hexane.

Molecular Properties

Compound Name3,5,5-trimethyl-1-(sulfinatoamino)hexane
PubChem CID57421741
Molecular FormulaC9H20NO2S-
Molecular Weight206.33 g/mol
Exact Mass206.12
IUPAC Name3,5,5-trimethyl-1-(sulfinatoamino)hexane
SMILESCC(CCNS(=O)[O-])CC(C)(C)C
InChIInChI=1S/C9H21NO2S/c1-8(7-9(2,3)4)5-6-10-13(11)12/h8,10H,5-7H2,1-4H3,(H,11,12)/p-1
InChIKeyVRQKVQAANAKWOQ-UHFFFAOYSA-M
XLogP1.83
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 51.83
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 3,5,5-trimethyl-1-(sulfinatoamino)hexane?
The IUPAC name of 3,5,5-trimethyl-1-(sulfinatoamino)hexane (CID 57421741) is 3,5,5-trimethyl-1-(sulfinatoamino)hexane.
What is the SMILES notation for 3,5,5-trimethyl-1-(sulfinatoamino)hexane?
The canonical SMILES for 3,5,5-trimethyl-1-(sulfinatoamino)hexane is CC(CCNS(=O)[O-])CC(C)(C)C.
What is the InChIKey of 3,5,5-trimethyl-1-(sulfinatoamino)hexane?
The InChIKey is VRQKVQAANAKWOQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H21NO2S/c1-8(7-9(2,3)4)5-6-10-13(11)12/h8,10H,5-7H2,1-4H3,(H,11,12)/p-1.
What are the key properties of 3,5,5-trimethyl-1-(sulfinatoamino)hexane?
3,5,5-trimethyl-1-(sulfinatoamino)hexane has a molecular weight of 206.33 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethyl-1-(sulfinatoamino)hexane is sourced from PubChem (CID 57421741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).