3-[(sulfinatoamino)methyl]heptane

C8H18NO2S- — CID 57135935

IUPAC3-[(sulfinatoamino)methyl]heptane
SMILESCCCCC(CC)CNS(=O)[O-]
InChIInChI=1S/C8H19NO2S/c1-3-5-6-8(4-2)7-9-12(10)11/h8-9H,3-7H2,1-2H3,(H,10,11)/p-1
InChIKeyMSSBGJMXIRNBLP-UHFFFAOYSA-M
MW192.30 g/mol
LogP1.59
Rot. Bonds7

About 3-[(sulfinatoamino)methyl]heptane

3-[(sulfinatoamino)methyl]heptane (PubChem CID 57135935) has the molecular formula C8H18NO2S- and a molecular weight of 192.30 g/mol. Its IUPAC name is 3-[(sulfinatoamino)methyl]heptane.

Molecular Properties

Compound Name3-[(sulfinatoamino)methyl]heptane
PubChem CID57135935
Molecular FormulaC8H18NO2S-
Molecular Weight192.30 g/mol
Exact Mass192.11
IUPAC Name3-[(sulfinatoamino)methyl]heptane
SMILESCCCCC(CC)CNS(=O)[O-]
InChIInChI=1S/C8H19NO2S/c1-3-5-6-8(4-2)7-9-12(10)11/h8-9H,3-7H2,1-2H3,(H,10,11)/p-1
InChIKeyMSSBGJMXIRNBLP-UHFFFAOYSA-M
XLogP1.59
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 51.59
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-[(sulfinatoamino)methyl]heptane?
The IUPAC name of 3-[(sulfinatoamino)methyl]heptane (CID 57135935) is 3-[(sulfinatoamino)methyl]heptane.
What is the SMILES notation for 3-[(sulfinatoamino)methyl]heptane?
The canonical SMILES for 3-[(sulfinatoamino)methyl]heptane is CCCCC(CC)CNS(=O)[O-].
What is the InChIKey of 3-[(sulfinatoamino)methyl]heptane?
The InChIKey is MSSBGJMXIRNBLP-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H19NO2S/c1-3-5-6-8(4-2)7-9-12(10)11/h8-9H,3-7H2,1-2H3,(H,10,11)/p-1.
What are the key properties of 3-[(sulfinatoamino)methyl]heptane?
3-[(sulfinatoamino)methyl]heptane has a molecular weight of 192.30 g/mol, XLogP of 1.59, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(sulfinatoamino)methyl]heptane is sourced from PubChem (CID 57135935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).