2-methylsulfonylhept-6-en-3-amine

C8H17NO2S — CID 104987630

IUPAC2-methylsulfonylhept-6-en-3-amine
SMILESC=CCCC(N)C(C)S(C)(=O)=O
InChIInChI=1S/C8H17NO2S/c1-4-5-6-8(9)7(2)12(3,10)11/h4,7-8H,1,5-6,9H2,2-3H3
InChIKeyNINFEHJEIDNLAI-UHFFFAOYSA-N
MW191.30 g/mol
LogP0.71
Rot. Bonds5

About 2-methylsulfonylhept-6-en-3-amine

2-methylsulfonylhept-6-en-3-amine (PubChem CID 104987630) has the molecular formula C8H17NO2S and a molecular weight of 191.30 g/mol. Its IUPAC name is 2-methylsulfonylhept-6-en-3-amine.

Molecular Properties

Compound Name2-methylsulfonylhept-6-en-3-amine
PubChem CID104987630
Molecular FormulaC8H17NO2S
Molecular Weight191.30 g/mol
Exact Mass191.10
IUPAC Name2-methylsulfonylhept-6-en-3-amine
SMILESC=CCCC(N)C(C)S(C)(=O)=O
InChIInChI=1S/C8H17NO2S/c1-4-5-6-8(9)7(2)12(3,10)11/h4,7-8H,1,5-6,9H2,2-3H3
InChIKeyNINFEHJEIDNLAI-UHFFFAOYSA-N
XLogP0.71
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 50.71
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 2-methylsulfonylhept-6-en-3-amine?
The IUPAC name of 2-methylsulfonylhept-6-en-3-amine (CID 104987630) is 2-methylsulfonylhept-6-en-3-amine.
What is the SMILES notation for 2-methylsulfonylhept-6-en-3-amine?
The canonical SMILES for 2-methylsulfonylhept-6-en-3-amine is C=CCCC(N)C(C)S(C)(=O)=O.
What is the InChIKey of 2-methylsulfonylhept-6-en-3-amine?
The InChIKey is NINFEHJEIDNLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2S/c1-4-5-6-8(9)7(2)12(3,10)11/h4,7-8H,1,5-6,9H2,2-3H3.
What are the key properties of 2-methylsulfonylhept-6-en-3-amine?
2-methylsulfonylhept-6-en-3-amine has a molecular weight of 191.30 g/mol, XLogP of 0.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonylhept-6-en-3-amine is sourced from PubChem (CID 104987630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).