2-(dihydroxyamino)-7-methylsulfanylheptanoate

C8H16NO4S- — CID 46878454

IUPAC2-(dihydroxyamino)-7-methylsulfanylheptanoate
SMILESCSCCCCCC(C(=O)[O-])N(O)O
InChIInChI=1S/C8H17NO4S/c1-14-6-4-2-3-5-7(8(10)11)9(12)13/h7,12-13H,2-6H2,1H3,(H,10,11)/p-1
InChIKeyPBLLFERESQOVTJ-UHFFFAOYSA-M
MW222.29 g/mol
LogP0.11
Rot. Bonds8

About 2-(dihydroxyamino)-7-methylsulfanylheptanoate

2-(dihydroxyamino)-7-methylsulfanylheptanoate (PubChem CID 46878454) has the molecular formula C8H16NO4S- and a molecular weight of 222.29 g/mol. Its IUPAC name is 2-(dihydroxyamino)-7-methylsulfanylheptanoate.

Molecular Properties

Compound Name2-(dihydroxyamino)-7-methylsulfanylheptanoate
PubChem CID46878454
Molecular FormulaC8H16NO4S-
Molecular Weight222.29 g/mol
Exact Mass222.08
IUPAC Name2-(dihydroxyamino)-7-methylsulfanylheptanoate
SMILESCSCCCCCC(C(=O)[O-])N(O)O
InChIInChI=1S/C8H17NO4S/c1-14-6-4-2-3-5-7(8(10)11)9(12)13/h7,12-13H,2-6H2,1H3,(H,10,11)/p-1
InChIKeyPBLLFERESQOVTJ-UHFFFAOYSA-M
XLogP0.11
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(dihydroxyamino)-7-methylsulfanylheptanoate?
The IUPAC name of 2-(dihydroxyamino)-7-methylsulfanylheptanoate (CID 46878454) is 2-(dihydroxyamino)-7-methylsulfanylheptanoate.
What is the SMILES notation for 2-(dihydroxyamino)-7-methylsulfanylheptanoate?
The canonical SMILES for 2-(dihydroxyamino)-7-methylsulfanylheptanoate is CSCCCCCC(C(=O)[O-])N(O)O.
What is the InChIKey of 2-(dihydroxyamino)-7-methylsulfanylheptanoate?
The InChIKey is PBLLFERESQOVTJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H17NO4S/c1-14-6-4-2-3-5-7(8(10)11)9(12)13/h7,12-13H,2-6H2,1H3,(H,10,11)/p-1.
What are the key properties of 2-(dihydroxyamino)-7-methylsulfanylheptanoate?
2-(dihydroxyamino)-7-methylsulfanylheptanoate has a molecular weight of 222.29 g/mol, XLogP of 0.11, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dihydroxyamino)-7-methylsulfanylheptanoate is sourced from PubChem (CID 46878454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).