1-methylsulfonylhept-6-yn-2-amine

C8H15NO2S — CID 105033839

IUPAC1-methylsulfonylhept-6-yn-2-amine
SMILESC#CCCCC(N)CS(C)(=O)=O
InChIInChI=1S/C8H15NO2S/c1-3-4-5-6-8(9)7-12(2,10)11/h1,8H,4-7,9H2,2H3
InChIKeyCNXJMFBVOZDPJP-UHFFFAOYSA-N
MW189.28 g/mol
LogP0.16
Rot. Bonds5

About 1-methylsulfonylhept-6-yn-2-amine

1-methylsulfonylhept-6-yn-2-amine (PubChem CID 105033839) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is 1-methylsulfonylhept-6-yn-2-amine.

Molecular Properties

Compound Name1-methylsulfonylhept-6-yn-2-amine
PubChem CID105033839
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC Name1-methylsulfonylhept-6-yn-2-amine
SMILESC#CCCCC(N)CS(C)(=O)=O
InChIInChI=1S/C8H15NO2S/c1-3-4-5-6-8(9)7-12(2,10)11/h1,8H,4-7,9H2,2H3
InChIKeyCNXJMFBVOZDPJP-UHFFFAOYSA-N
XLogP0.16
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methylsulfonylpent-1-yne
CID 59842148
(6S,7S)-dodeca-1,11-diyne-6,7-diamine
CID 166838571
dec-9-yn-4-amine
CID 64505072
4-ethoxy-1-methylsulfonylbutan-2-amine
CID 114997362
hex-5-yne-2-sulfonamide
CID 141106722
6-methyldodec-1-yne
CID 123369200
1-(2,2,3,3-tetramethylcyclopropyl)hex-5-yn-1-amine
CID 105033966
dec-9-ynyl methanesulfonate
CID 121216247
1-methylsulfonylnonan-3-amine
CID 115848427
1-methylsulfonyldodecan-3-amine
CID 115848423
non-8-yn-2-ol
CID 11275050
dodec-11-yn-2-ol
CID 14044485

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonylhept-6-yn-2-amine?
The IUPAC name of 1-methylsulfonylhept-6-yn-2-amine (CID 105033839) is 1-methylsulfonylhept-6-yn-2-amine.
What is the SMILES notation for 1-methylsulfonylhept-6-yn-2-amine?
The canonical SMILES for 1-methylsulfonylhept-6-yn-2-amine is C#CCCCC(N)CS(C)(=O)=O.
What is the InChIKey of 1-methylsulfonylhept-6-yn-2-amine?
The InChIKey is CNXJMFBVOZDPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S/c1-3-4-5-6-8(9)7-12(2,10)11/h1,8H,4-7,9H2,2H3.
What are the key properties of 1-methylsulfonylhept-6-yn-2-amine?
1-methylsulfonylhept-6-yn-2-amine has a molecular weight of 189.28 g/mol, XLogP of 0.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonylhept-6-yn-2-amine is sourced from PubChem (CID 105033839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).