4-[(1E)-cycloocten-1-yl]-1-methylsulfonylpent-4-en-1-amine

C14H25NO2S — CID 173383001

IUPAC4-[(1E)-cycloocten-1-yl]-1-methylsulfonylpent-4-en-1-amine
SMILESC=C(CCC(N)S(C)(=O)=O)/C1=C/CCCCCC1
InChIInChI=1S/C14H25NO2S/c1-12(10-11-14(15)18(2,16)17)13-8-6-4-3-5-7-9-13/h8,14H,1,3-7,9-11,15H2,2H3/b13-8+
InChIKeyYRMXKCIUQQBUBD-MDWZMJQESA-N
MW271.43 g/mol
LogP2.93
Rot. Bonds5

About 4-[(1E)-cycloocten-1-yl]-1-methylsulfonylpent-4-en-1-amine

4-[(1E)-cycloocten-1-yl]-1-methylsulfonylpent-4-en-1-amine (PubChem CID 173383001) has the molecular formula C14H25NO2S and a molecular weight of 271.43 g/mol. Its IUPAC name is 4-[(1E)-cycloocten-1-yl]-1-methylsulfonylpent-4-en-1-amine.

Molecular Properties

Compound Name4-[(1E)-cycloocten-1-yl]-1-methylsulfonylpent-4-en-1-amine
PubChem CID173383001
Molecular FormulaC14H25NO2S
Molecular Weight271.43 g/mol
Exact Mass271.16
IUPAC Name4-[(1E)-cycloocten-1-yl]-1-methylsulfonylpent-4-en-1-amine
SMILESC=C(CCC(N)S(C)(=O)=O)/C1=C/CCCCCC1
InChIInChI=1S/C14H25NO2S/c1-12(10-11-14(15)18(2,16)17)13-8-6-4-3-5-7-9-13/h8,14H,1,3-7,9-11,15H2,2H3/b13-8+
InChIKeyYRMXKCIUQQBUBD-MDWZMJQESA-N
XLogP2.93
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(1E)-cycloocten-1-yl]-1-methylsulfonylpent-4-en-1-amine?
The IUPAC name of 4-[(1E)-cycloocten-1-yl]-1-methylsulfonylpent-4-en-1-amine (CID 173383001) is 4-[(1E)-cycloocten-1-yl]-1-methylsulfonylpent-4-en-1-amine.
What is the SMILES notation for 4-[(1E)-cycloocten-1-yl]-1-methylsulfonylpent-4-en-1-amine?
The canonical SMILES for 4-[(1E)-cycloocten-1-yl]-1-methylsulfonylpent-4-en-1-amine is C=C(CCC(N)S(C)(=O)=O)/C1=C/CCCCCC1.
What is the InChIKey of 4-[(1E)-cycloocten-1-yl]-1-methylsulfonylpent-4-en-1-amine?
The InChIKey is YRMXKCIUQQBUBD-MDWZMJQESA-N. The full InChI is InChI=1S/C14H25NO2S/c1-12(10-11-14(15)18(2,16)17)13-8-6-4-3-5-7-9-13/h8,14H,1,3-7,9-11,15H2,2H3/b13-8+.
What are the key properties of 4-[(1E)-cycloocten-1-yl]-1-methylsulfonylpent-4-en-1-amine?
4-[(1E)-cycloocten-1-yl]-1-methylsulfonylpent-4-en-1-amine has a molecular weight of 271.43 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E)-cycloocten-1-yl]-1-methylsulfonylpent-4-en-1-amine is sourced from PubChem (CID 173383001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).