1-[heptyl(sulfinato)amino]heptane

C14H30NO2S- — CID 18977817

IUPAC1-[heptyl(sulfinato)amino]heptane
SMILESCCCCCCCN(CCCCCCC)S(=O)[O-]
InChIInChI=1S/C14H31NO2S/c1-3-5-7-9-11-13-15(18(16)17)14-12-10-8-6-4-2/h3-14H2,1-2H3,(H,16,17)/p-1
InChIKeyRYSSUPBGOOZSFS-UHFFFAOYSA-M
MW276.47 g/mol
LogP4.02
Rot. Bonds13

About 1-[heptyl(sulfinato)amino]heptane

1-[heptyl(sulfinato)amino]heptane (PubChem CID 18977817) has the molecular formula C14H30NO2S- and a molecular weight of 276.47 g/mol. Its IUPAC name is 1-[heptyl(sulfinato)amino]heptane.

Molecular Properties

Compound Name1-[heptyl(sulfinato)amino]heptane
PubChem CID18977817
Molecular FormulaC14H30NO2S-
Molecular Weight276.47 g/mol
Exact Mass276.20
IUPAC Name1-[heptyl(sulfinato)amino]heptane
SMILESCCCCCCCN(CCCCCCC)S(=O)[O-]
InChIInChI=1S/C14H31NO2S/c1-3-5-7-9-11-13-15(18(16)17)14-12-10-8-6-4-2/h3-14H2,1-2H3,(H,16,17)/p-1
InChIKeyRYSSUPBGOOZSFS-UHFFFAOYSA-M
XLogP4.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.47
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[heptyl(sulfinato)amino]heptane?
The IUPAC name of 1-[heptyl(sulfinato)amino]heptane (CID 18977817) is 1-[heptyl(sulfinato)amino]heptane.
What is the SMILES notation for 1-[heptyl(sulfinato)amino]heptane?
The canonical SMILES for 1-[heptyl(sulfinato)amino]heptane is CCCCCCCN(CCCCCCC)S(=O)[O-].
What is the InChIKey of 1-[heptyl(sulfinato)amino]heptane?
The InChIKey is RYSSUPBGOOZSFS-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H31NO2S/c1-3-5-7-9-11-13-15(18(16)17)14-12-10-8-6-4-2/h3-14H2,1-2H3,(H,16,17)/p-1.
What are the key properties of 1-[heptyl(sulfinato)amino]heptane?
1-[heptyl(sulfinato)amino]heptane has a molecular weight of 276.47 g/mol, XLogP of 4.02, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[heptyl(sulfinato)amino]heptane is sourced from PubChem (CID 18977817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).