5-methyl-1-[5-methylhexyl(sulfinato)amino]hexane

C14H30NO2S- — CID 175006115

IUPAC5-methyl-1-[5-methylhexyl(sulfinato)amino]hexane
SMILESCC(C)CCCCN(CCCCC(C)C)S(=O)[O-]
InChIInChI=1S/C14H31NO2S/c1-13(2)9-5-7-11-15(18(16)17)12-8-6-10-14(3)4/h13-14H,5-12H2,1-4H3,(H,16,17)/p-1
InChIKeyIKBPIBSALYDWCU-UHFFFAOYSA-M
MW276.47 g/mol
LogP3.74
Rot. Bonds11

About 5-methyl-1-[5-methylhexyl(sulfinato)amino]hexane

5-methyl-1-[5-methylhexyl(sulfinato)amino]hexane (PubChem CID 175006115) has the molecular formula C14H30NO2S- and a molecular weight of 276.47 g/mol. Its IUPAC name is 5-methyl-1-[5-methylhexyl(sulfinato)amino]hexane.

Molecular Properties

Compound Name5-methyl-1-[5-methylhexyl(sulfinato)amino]hexane
PubChem CID175006115
Molecular FormulaC14H30NO2S-
Molecular Weight276.47 g/mol
Exact Mass276.20
IUPAC Name5-methyl-1-[5-methylhexyl(sulfinato)amino]hexane
SMILESCC(C)CCCCN(CCCCC(C)C)S(=O)[O-]
InChIInChI=1S/C14H31NO2S/c1-13(2)9-5-7-11-15(18(16)17)12-8-6-10-14(3)4/h13-14H,5-12H2,1-4H3,(H,16,17)/p-1
InChIKeyIKBPIBSALYDWCU-UHFFFAOYSA-M
XLogP3.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.47
LogP ≤ 53.74
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 5-methyl-1-[5-methylhexyl(sulfinato)amino]hexane?
The IUPAC name of 5-methyl-1-[5-methylhexyl(sulfinato)amino]hexane (CID 175006115) is 5-methyl-1-[5-methylhexyl(sulfinato)amino]hexane.
What is the SMILES notation for 5-methyl-1-[5-methylhexyl(sulfinato)amino]hexane?
The canonical SMILES for 5-methyl-1-[5-methylhexyl(sulfinato)amino]hexane is CC(C)CCCCN(CCCCC(C)C)S(=O)[O-].
What is the InChIKey of 5-methyl-1-[5-methylhexyl(sulfinato)amino]hexane?
The InChIKey is IKBPIBSALYDWCU-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H31NO2S/c1-13(2)9-5-7-11-15(18(16)17)12-8-6-10-14(3)4/h13-14H,5-12H2,1-4H3,(H,16,17)/p-1.
What are the key properties of 5-methyl-1-[5-methylhexyl(sulfinato)amino]hexane?
5-methyl-1-[5-methylhexyl(sulfinato)amino]hexane has a molecular weight of 276.47 g/mol, XLogP of 3.74, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[5-methylhexyl(sulfinato)amino]hexane is sourced from PubChem (CID 175006115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).