N-[(1,1-dioxothian-4-yl)methyl]hex-5-en-2-amine

C12H23NO2S — CID 104583588

IUPACN-[(1,1-dioxothian-4-yl)methyl]hex-5-en-2-amine
SMILESC=CCCC(C)NCC1CCS(=O)(=O)CC1
InChIInChI=1S/C12H23NO2S/c1-3-4-5-11(2)13-10-12-6-8-16(14,15)9-7-12/h3,11-13H,1,4-10H2,2H3
InChIKeyRERQXJPLFFGQEV-UHFFFAOYSA-N
MW245.39 g/mol
LogP1.76
Rot. Bonds6

About N-[(1,1-dioxothian-4-yl)methyl]hex-5-en-2-amine

N-[(1,1-dioxothian-4-yl)methyl]hex-5-en-2-amine (PubChem CID 104583588) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is N-[(1,1-dioxothian-4-yl)methyl]hex-5-en-2-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothian-4-yl)methyl]hex-5-en-2-amine
PubChem CID104583588
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC NameN-[(1,1-dioxothian-4-yl)methyl]hex-5-en-2-amine
SMILESC=CCCC(C)NCC1CCS(=O)(=O)CC1
InChIInChI=1S/C12H23NO2S/c1-3-4-5-11(2)13-10-12-6-8-16(14,15)9-7-12/h3,11-13H,1,4-10H2,2H3
InChIKeyRERQXJPLFFGQEV-UHFFFAOYSA-N
XLogP1.76
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothian-4-yl)methyl]hex-5-en-2-amine?
The IUPAC name of N-[(1,1-dioxothian-4-yl)methyl]hex-5-en-2-amine (CID 104583588) is N-[(1,1-dioxothian-4-yl)methyl]hex-5-en-2-amine.
What is the SMILES notation for N-[(1,1-dioxothian-4-yl)methyl]hex-5-en-2-amine?
The canonical SMILES for N-[(1,1-dioxothian-4-yl)methyl]hex-5-en-2-amine is C=CCCC(C)NCC1CCS(=O)(=O)CC1.
What is the InChIKey of N-[(1,1-dioxothian-4-yl)methyl]hex-5-en-2-amine?
The InChIKey is RERQXJPLFFGQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-3-4-5-11(2)13-10-12-6-8-16(14,15)9-7-12/h3,11-13H,1,4-10H2,2H3.
What are the key properties of N-[(1,1-dioxothian-4-yl)methyl]hex-5-en-2-amine?
N-[(1,1-dioxothian-4-yl)methyl]hex-5-en-2-amine has a molecular weight of 245.39 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothian-4-yl)methyl]hex-5-en-2-amine is sourced from PubChem (CID 104583588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).