2-methylsulfonyloct-7-en-3-amine

C9H19NO2S — CID 104987028

IUPAC2-methylsulfonyloct-7-en-3-amine
SMILESC=CCCCC(N)C(C)S(C)(=O)=O
InChIInChI=1S/C9H19NO2S/c1-4-5-6-7-9(10)8(2)13(3,11)12/h4,8-9H,1,5-7,10H2,2-3H3
InChIKeyVLEDXCNDQIMFDG-UHFFFAOYSA-N
MW205.32 g/mol
LogP1.10
Rot. Bonds6

About 2-methylsulfonyloct-7-en-3-amine

2-methylsulfonyloct-7-en-3-amine (PubChem CID 104987028) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is 2-methylsulfonyloct-7-en-3-amine.

Molecular Properties

Compound Name2-methylsulfonyloct-7-en-3-amine
PubChem CID104987028
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC Name2-methylsulfonyloct-7-en-3-amine
SMILESC=CCCCC(N)C(C)S(C)(=O)=O
InChIInChI=1S/C9H19NO2S/c1-4-5-6-7-9(10)8(2)13(3,11)12/h4,8-9H,1,5-7,10H2,2-3H3
InChIKeyVLEDXCNDQIMFDG-UHFFFAOYSA-N
XLogP1.10
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 51.10
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 2-methylsulfonyloct-7-en-3-amine?
The IUPAC name of 2-methylsulfonyloct-7-en-3-amine (CID 104987028) is 2-methylsulfonyloct-7-en-3-amine.
What is the SMILES notation for 2-methylsulfonyloct-7-en-3-amine?
The canonical SMILES for 2-methylsulfonyloct-7-en-3-amine is C=CCCCC(N)C(C)S(C)(=O)=O.
What is the InChIKey of 2-methylsulfonyloct-7-en-3-amine?
The InChIKey is VLEDXCNDQIMFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2S/c1-4-5-6-7-9(10)8(2)13(3,11)12/h4,8-9H,1,5-7,10H2,2-3H3.
What are the key properties of 2-methylsulfonyloct-7-en-3-amine?
2-methylsulfonyloct-7-en-3-amine has a molecular weight of 205.32 g/mol, XLogP of 1.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyloct-7-en-3-amine is sourced from PubChem (CID 104987028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).