1-(5-methylheptylamino)ethanesulfinate

C10H22NO2S- — CID 22721339

IUPAC1-(5-methylheptylamino)ethanesulfinate
SMILESCCC(C)CCCCNC(C)S(=O)[O-]
InChIInChI=1S/C10H23NO2S/c1-4-9(2)7-5-6-8-11-10(3)14(12)13/h9-11H,4-8H2,1-3H3,(H,12,13)/p-1
InChIKeyDMJKXKSGAVXPRD-UHFFFAOYSA-M
MW220.36 g/mol
LogP2.02
Rot. Bonds8

About 1-(5-methylheptylamino)ethanesulfinate

1-(5-methylheptylamino)ethanesulfinate (PubChem CID 22721339) has the molecular formula C10H22NO2S- and a molecular weight of 220.36 g/mol. Its IUPAC name is 1-(5-methylheptylamino)ethanesulfinate.

Molecular Properties

Compound Name1-(5-methylheptylamino)ethanesulfinate
PubChem CID22721339
Molecular FormulaC10H22NO2S-
Molecular Weight220.36 g/mol
Exact Mass220.14
IUPAC Name1-(5-methylheptylamino)ethanesulfinate
SMILESCCC(C)CCCCNC(C)S(=O)[O-]
InChIInChI=1S/C10H23NO2S/c1-4-9(2)7-5-6-8-11-10(3)14(12)13/h9-11H,4-8H2,1-3H3,(H,12,13)/p-1
InChIKeyDMJKXKSGAVXPRD-UHFFFAOYSA-M
XLogP2.02
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methylheptylamino)ethanesulfinate?
The IUPAC name of 1-(5-methylheptylamino)ethanesulfinate (CID 22721339) is 1-(5-methylheptylamino)ethanesulfinate.
What is the SMILES notation for 1-(5-methylheptylamino)ethanesulfinate?
The canonical SMILES for 1-(5-methylheptylamino)ethanesulfinate is CCC(C)CCCCNC(C)S(=O)[O-].
What is the InChIKey of 1-(5-methylheptylamino)ethanesulfinate?
The InChIKey is DMJKXKSGAVXPRD-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H23NO2S/c1-4-9(2)7-5-6-8-11-10(3)14(12)13/h9-11H,4-8H2,1-3H3,(H,12,13)/p-1.
What are the key properties of 1-(5-methylheptylamino)ethanesulfinate?
1-(5-methylheptylamino)ethanesulfinate has a molecular weight of 220.36 g/mol, XLogP of 2.02, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylheptylamino)ethanesulfinate is sourced from PubChem (CID 22721339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).