7-(methylsulfonylmethyl)oct-7-en-3-amine

C10H21NO2S — CID 89357472

IUPAC7-(methylsulfonylmethyl)oct-7-en-3-amine
SMILESC=C(CCCC(N)CC)CS(C)(=O)=O
InChIInChI=1S/C10H21NO2S/c1-4-10(11)7-5-6-9(2)8-14(3,12)13/h10H,2,4-8,11H2,1,3H3
InChIKeyDZJABWKMJAUEQN-UHFFFAOYSA-N
MW219.35 g/mol
LogP1.49
Rot. Bonds7

About 7-(methylsulfonylmethyl)oct-7-en-3-amine

7-(methylsulfonylmethyl)oct-7-en-3-amine (PubChem CID 89357472) has the molecular formula C10H21NO2S and a molecular weight of 219.35 g/mol. Its IUPAC name is 7-(methylsulfonylmethyl)oct-7-en-3-amine.

Molecular Properties

Compound Name7-(methylsulfonylmethyl)oct-7-en-3-amine
PubChem CID89357472
Molecular FormulaC10H21NO2S
Molecular Weight219.35 g/mol
Exact Mass219.13
IUPAC Name7-(methylsulfonylmethyl)oct-7-en-3-amine
SMILESC=C(CCCC(N)CC)CS(C)(=O)=O
InChIInChI=1S/C10H21NO2S/c1-4-10(11)7-5-6-9(2)8-14(3,12)13/h10H,2,4-8,11H2,1,3H3
InChIKeyDZJABWKMJAUEQN-UHFFFAOYSA-N
XLogP1.49
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 51.49
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 7-(methylsulfonylmethyl)oct-7-en-3-amine?
The IUPAC name of 7-(methylsulfonylmethyl)oct-7-en-3-amine (CID 89357472) is 7-(methylsulfonylmethyl)oct-7-en-3-amine.
What is the SMILES notation for 7-(methylsulfonylmethyl)oct-7-en-3-amine?
The canonical SMILES for 7-(methylsulfonylmethyl)oct-7-en-3-amine is C=C(CCCC(N)CC)CS(C)(=O)=O.
What is the InChIKey of 7-(methylsulfonylmethyl)oct-7-en-3-amine?
The InChIKey is DZJABWKMJAUEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2S/c1-4-10(11)7-5-6-9(2)8-14(3,12)13/h10H,2,4-8,11H2,1,3H3.
What are the key properties of 7-(methylsulfonylmethyl)oct-7-en-3-amine?
7-(methylsulfonylmethyl)oct-7-en-3-amine has a molecular weight of 219.35 g/mol, XLogP of 1.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(methylsulfonylmethyl)oct-7-en-3-amine is sourced from PubChem (CID 89357472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).