4-methyl-3-(sulfinatoamino)heptane

C8H18NO2S- — CID 57421727

IUPAC4-methyl-3-(sulfinatoamino)heptane
SMILESCCCC(C)C(CC)NS(=O)[O-]
InChIInChI=1S/C8H19NO2S/c1-4-6-7(3)8(5-2)9-12(10)11/h7-9H,4-6H2,1-3H3,(H,10,11)/p-1
InChIKeyISHGVEYVMQQWHI-UHFFFAOYSA-M
MW192.30 g/mol
LogP1.58
Rot. Bonds6

About 4-methyl-3-(sulfinatoamino)heptane

4-methyl-3-(sulfinatoamino)heptane (PubChem CID 57421727) has the molecular formula C8H18NO2S- and a molecular weight of 192.30 g/mol. Its IUPAC name is 4-methyl-3-(sulfinatoamino)heptane.

Molecular Properties

Compound Name4-methyl-3-(sulfinatoamino)heptane
PubChem CID57421727
Molecular FormulaC8H18NO2S-
Molecular Weight192.30 g/mol
Exact Mass192.11
IUPAC Name4-methyl-3-(sulfinatoamino)heptane
SMILESCCCC(C)C(CC)NS(=O)[O-]
InChIInChI=1S/C8H19NO2S/c1-4-6-7(3)8(5-2)9-12(10)11/h7-9H,4-6H2,1-3H3,(H,10,11)/p-1
InChIKeyISHGVEYVMQQWHI-UHFFFAOYSA-M
XLogP1.58
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 51.58
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 4-methyl-3-(sulfinatoamino)heptane?
The IUPAC name of 4-methyl-3-(sulfinatoamino)heptane (CID 57421727) is 4-methyl-3-(sulfinatoamino)heptane.
What is the SMILES notation for 4-methyl-3-(sulfinatoamino)heptane?
The canonical SMILES for 4-methyl-3-(sulfinatoamino)heptane is CCCC(C)C(CC)NS(=O)[O-].
What is the InChIKey of 4-methyl-3-(sulfinatoamino)heptane?
The InChIKey is ISHGVEYVMQQWHI-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H19NO2S/c1-4-6-7(3)8(5-2)9-12(10)11/h7-9H,4-6H2,1-3H3,(H,10,11)/p-1.
What are the key properties of 4-methyl-3-(sulfinatoamino)heptane?
4-methyl-3-(sulfinatoamino)heptane has a molecular weight of 192.30 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(sulfinatoamino)heptane is sourced from PubChem (CID 57421727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).