(E)-N-tert-butyl-6-ethylsulfonylhex-3-en-1-amine

C12H25NO2S — CID 106735088

IUPAC(E)-N-tert-butyl-6-ethylsulfonylhex-3-en-1-amine
SMILESCCS(=O)(=O)CC/C=C/CCNC(C)(C)C
InChIInChI=1S/C12H25NO2S/c1-5-16(14,15)11-9-7-6-8-10-13-12(2,3)4/h6-7,13H,5,8-11H2,1-4H3/b7-6+
InChIKeyVOUKECMOGFTEFJ-VOTSOKGWSA-N
MW247.40 g/mol
LogP2.15
Rot. Bonds7

About (E)-N-tert-butyl-6-ethylsulfonylhex-3-en-1-amine

(E)-N-tert-butyl-6-ethylsulfonylhex-3-en-1-amine (PubChem CID 106735088) has the molecular formula C12H25NO2S and a molecular weight of 247.40 g/mol. Its IUPAC name is (E)-N-tert-butyl-6-ethylsulfonylhex-3-en-1-amine.

Molecular Properties

Compound Name(E)-N-tert-butyl-6-ethylsulfonylhex-3-en-1-amine
PubChem CID106735088
Molecular FormulaC12H25NO2S
Molecular Weight247.40 g/mol
Exact Mass247.16
IUPAC Name(E)-N-tert-butyl-6-ethylsulfonylhex-3-en-1-amine
SMILESCCS(=O)(=O)CC/C=C/CCNC(C)(C)C
InChIInChI=1S/C12H25NO2S/c1-5-16(14,15)11-9-7-6-8-10-13-12(2,3)4/h6-7,13H,5,8-11H2,1-4H3/b7-6+
InChIKeyVOUKECMOGFTEFJ-VOTSOKGWSA-N
XLogP2.15
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.40
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-tert-butyl-6-ethylsulfonylhex-3-en-1-amine?
The IUPAC name of (E)-N-tert-butyl-6-ethylsulfonylhex-3-en-1-amine (CID 106735088) is (E)-N-tert-butyl-6-ethylsulfonylhex-3-en-1-amine.
What is the SMILES notation for (E)-N-tert-butyl-6-ethylsulfonylhex-3-en-1-amine?
The canonical SMILES for (E)-N-tert-butyl-6-ethylsulfonylhex-3-en-1-amine is CCS(=O)(=O)CC/C=C/CCNC(C)(C)C.
What is the InChIKey of (E)-N-tert-butyl-6-ethylsulfonylhex-3-en-1-amine?
The InChIKey is VOUKECMOGFTEFJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H25NO2S/c1-5-16(14,15)11-9-7-6-8-10-13-12(2,3)4/h6-7,13H,5,8-11H2,1-4H3/b7-6+.
What are the key properties of (E)-N-tert-butyl-6-ethylsulfonylhex-3-en-1-amine?
(E)-N-tert-butyl-6-ethylsulfonylhex-3-en-1-amine has a molecular weight of 247.40 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-tert-butyl-6-ethylsulfonylhex-3-en-1-amine is sourced from PubChem (CID 106735088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).