3-[[2-ethylhexyl(sulfino)amino]methyl]heptane

C16H35NO2S — CID 18451674

IUPAC3-[[2-ethylhexyl(sulfino)amino]methyl]heptane
SMILESCCCCC(CC)CN(CC(CC)CCCC)S(=O)O
InChIInChI=1S/C16H35NO2S/c1-5-9-11-15(7-3)13-17(20(18)19)14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3,(H,18,19)
InChIKeyOUKYUWKMOAXFQZ-UHFFFAOYSA-N
MW305.53 g/mol
LogP4.86
Rot. Bonds13

About 3-[[2-ethylhexyl(sulfino)amino]methyl]heptane

3-[[2-ethylhexyl(sulfino)amino]methyl]heptane (PubChem CID 18451674) has the molecular formula C16H35NO2S and a molecular weight of 305.53 g/mol. Its IUPAC name is 3-[[2-ethylhexyl(sulfino)amino]methyl]heptane.

Molecular Properties

Compound Name3-[[2-ethylhexyl(sulfino)amino]methyl]heptane
PubChem CID18451674
Molecular FormulaC16H35NO2S
Molecular Weight305.53 g/mol
Exact Mass305.24
IUPAC Name3-[[2-ethylhexyl(sulfino)amino]methyl]heptane
SMILESCCCCC(CC)CN(CC(CC)CCCC)S(=O)O
InChIInChI=1S/C16H35NO2S/c1-5-9-11-15(7-3)13-17(20(18)19)14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3,(H,18,19)
InChIKeyOUKYUWKMOAXFQZ-UHFFFAOYSA-N
XLogP4.86
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.53
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3-[[2-ethylhexyl(sulfino)amino]methyl]heptane?
The IUPAC name of 3-[[2-ethylhexyl(sulfino)amino]methyl]heptane (CID 18451674) is 3-[[2-ethylhexyl(sulfino)amino]methyl]heptane.
What is the SMILES notation for 3-[[2-ethylhexyl(sulfino)amino]methyl]heptane?
The canonical SMILES for 3-[[2-ethylhexyl(sulfino)amino]methyl]heptane is CCCCC(CC)CN(CC(CC)CCCC)S(=O)O.
What is the InChIKey of 3-[[2-ethylhexyl(sulfino)amino]methyl]heptane?
The InChIKey is OUKYUWKMOAXFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35NO2S/c1-5-9-11-15(7-3)13-17(20(18)19)14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3,(H,18,19).
What are the key properties of 3-[[2-ethylhexyl(sulfino)amino]methyl]heptane?
3-[[2-ethylhexyl(sulfino)amino]methyl]heptane has a molecular weight of 305.53 g/mol, XLogP of 4.86, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-ethylhexyl(sulfino)amino]methyl]heptane is sourced from PubChem (CID 18451674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).