3-butan-2-ylsulfinyl-N-ethylheptan-4-amine

C13H29NOS — CID 64651485

IUPAC3-butan-2-ylsulfinyl-N-ethylheptan-4-amine
SMILESCCCC(NCC)C(CC)S(=O)C(C)CC
InChIInChI=1S/C13H29NOS/c1-6-10-12(14-9-4)13(8-3)16(15)11(5)7-2/h11-14H,6-10H2,1-5H3
InChIKeyLFWSZJJDXZCWBR-UHFFFAOYSA-N
MW247.45 g/mol
LogP3.09
Rot. Bonds9

About 3-butan-2-ylsulfinyl-N-ethylheptan-4-amine

3-butan-2-ylsulfinyl-N-ethylheptan-4-amine (PubChem CID 64651485) has the molecular formula C13H29NOS and a molecular weight of 247.45 g/mol. Its IUPAC name is 3-butan-2-ylsulfinyl-N-ethylheptan-4-amine.

Molecular Properties

Compound Name3-butan-2-ylsulfinyl-N-ethylheptan-4-amine
PubChem CID64651485
Molecular FormulaC13H29NOS
Molecular Weight247.45 g/mol
Exact Mass247.20
IUPAC Name3-butan-2-ylsulfinyl-N-ethylheptan-4-amine
SMILESCCCC(NCC)C(CC)S(=O)C(C)CC
InChIInChI=1S/C13H29NOS/c1-6-10-12(14-9-4)13(8-3)16(15)11(5)7-2/h11-14H,6-10H2,1-5H3
InChIKeyLFWSZJJDXZCWBR-UHFFFAOYSA-N
XLogP3.09
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.45
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-ylsulfinyl-N-ethylheptan-4-amine?
The IUPAC name of 3-butan-2-ylsulfinyl-N-ethylheptan-4-amine (CID 64651485) is 3-butan-2-ylsulfinyl-N-ethylheptan-4-amine.
What is the SMILES notation for 3-butan-2-ylsulfinyl-N-ethylheptan-4-amine?
The canonical SMILES for 3-butan-2-ylsulfinyl-N-ethylheptan-4-amine is CCCC(NCC)C(CC)S(=O)C(C)CC.
What is the InChIKey of 3-butan-2-ylsulfinyl-N-ethylheptan-4-amine?
The InChIKey is LFWSZJJDXZCWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29NOS/c1-6-10-12(14-9-4)13(8-3)16(15)11(5)7-2/h11-14H,6-10H2,1-5H3.
What are the key properties of 3-butan-2-ylsulfinyl-N-ethylheptan-4-amine?
3-butan-2-ylsulfinyl-N-ethylheptan-4-amine has a molecular weight of 247.45 g/mol, XLogP of 3.09, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-ylsulfinyl-N-ethylheptan-4-amine is sourced from PubChem (CID 64651485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).