3,7-dimethyl-1-(sulfinatoamino)octane

C10H22NO2S- — CID 57421747

IUPAC3,7-dimethyl-1-(sulfinatoamino)octane
SMILESCC(C)CCCC(C)CCNS(=O)[O-]
InChIInChI=1S/C10H23NO2S/c1-9(2)5-4-6-10(3)7-8-11-14(12)13/h9-11H,4-8H2,1-3H3,(H,12,13)/p-1
InChIKeyKJSPRTRFNWVHCI-UHFFFAOYSA-M
MW220.36 g/mol
LogP2.22
Rot. Bonds8

About 3,7-dimethyl-1-(sulfinatoamino)octane

3,7-dimethyl-1-(sulfinatoamino)octane (PubChem CID 57421747) has the molecular formula C10H22NO2S- and a molecular weight of 220.36 g/mol. Its IUPAC name is 3,7-dimethyl-1-(sulfinatoamino)octane.

Molecular Properties

Compound Name3,7-dimethyl-1-(sulfinatoamino)octane
PubChem CID57421747
Molecular FormulaC10H22NO2S-
Molecular Weight220.36 g/mol
Exact Mass220.14
IUPAC Name3,7-dimethyl-1-(sulfinatoamino)octane
SMILESCC(C)CCCC(C)CCNS(=O)[O-]
InChIInChI=1S/C10H23NO2S/c1-9(2)5-4-6-10(3)7-8-11-14(12)13/h9-11H,4-8H2,1-3H3,(H,12,13)/p-1
InChIKeyKJSPRTRFNWVHCI-UHFFFAOYSA-M
XLogP2.22
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 52.22
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 3,7-dimethyl-1-(sulfinatoamino)octane?
The IUPAC name of 3,7-dimethyl-1-(sulfinatoamino)octane (CID 57421747) is 3,7-dimethyl-1-(sulfinatoamino)octane.
What is the SMILES notation for 3,7-dimethyl-1-(sulfinatoamino)octane?
The canonical SMILES for 3,7-dimethyl-1-(sulfinatoamino)octane is CC(C)CCCC(C)CCNS(=O)[O-].
What is the InChIKey of 3,7-dimethyl-1-(sulfinatoamino)octane?
The InChIKey is KJSPRTRFNWVHCI-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H23NO2S/c1-9(2)5-4-6-10(3)7-8-11-14(12)13/h9-11H,4-8H2,1-3H3,(H,12,13)/p-1.
What are the key properties of 3,7-dimethyl-1-(sulfinatoamino)octane?
3,7-dimethyl-1-(sulfinatoamino)octane has a molecular weight of 220.36 g/mol, XLogP of 2.22, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-(sulfinatoamino)octane is sourced from PubChem (CID 57421747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).