4-amino-1-propylsulfonylhept-6-yn-3-one

C10H17NO3S — CID 106736855

IUPAC4-amino-1-propylsulfonylhept-6-yn-3-one
SMILESC#CCC(N)C(=O)CCS(=O)(=O)CCC
InChIInChI=1S/C10H17NO3S/c1-3-5-9(11)10(12)6-8-15(13,14)7-4-2/h1,9H,4-8,11H2,2H3
InChIKeyGTMAYNJEJJOMAL-UHFFFAOYSA-N
MW231.32 g/mol
LogP0.12
Rot. Bonds7

About 4-amino-1-propylsulfonylhept-6-yn-3-one

4-amino-1-propylsulfonylhept-6-yn-3-one (PubChem CID 106736855) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 4-amino-1-propylsulfonylhept-6-yn-3-one.

Molecular Properties

Compound Name4-amino-1-propylsulfonylhept-6-yn-3-one
PubChem CID106736855
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC Name4-amino-1-propylsulfonylhept-6-yn-3-one
SMILESC#CCC(N)C(=O)CCS(=O)(=O)CCC
InChIInChI=1S/C10H17NO3S/c1-3-5-9(11)10(12)6-8-15(13,14)7-4-2/h1,9H,4-8,11H2,2H3
InChIKeyGTMAYNJEJJOMAL-UHFFFAOYSA-N
XLogP0.12
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-aminododec-1-yn-5-one
CID 116606528
(2S)-2-amino-N-propylpent-4-ynamide
CID 82668022
4-amino-1-ethylsulfonylpentan-3-one
CID 106736154
4-amino-1-ethylsulfonylhept-6-en-3-one
CID 106736857
(3S)-3-amino-1-phosphorosohex-5-yn-2-one
CID 129211157
5-amino-1-ethylsulfonyl-4-methylhexan-3-one
CID 106736924
methyl 3-(2-aminopent-4-ynoylamino)propanoate
CID 115563198
1-propylsulfonylpropane
CID 11709
1-prop-2-ynylsulfonylpropane
CID 82369012
4-(azetidin-3-yl)-1-propylsulfonylpentan-3-one
CID 106736961
2-amino-4-methylsulfonyl-N-pent-4-yn-2-ylbutanamide
CID 115976489
2-aminopent-4-ynoic acid;hydrochloride
CID 53229946

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-propylsulfonylhept-6-yn-3-one?
The IUPAC name of 4-amino-1-propylsulfonylhept-6-yn-3-one (CID 106736855) is 4-amino-1-propylsulfonylhept-6-yn-3-one.
What is the SMILES notation for 4-amino-1-propylsulfonylhept-6-yn-3-one?
The canonical SMILES for 4-amino-1-propylsulfonylhept-6-yn-3-one is C#CCC(N)C(=O)CCS(=O)(=O)CCC.
What is the InChIKey of 4-amino-1-propylsulfonylhept-6-yn-3-one?
The InChIKey is GTMAYNJEJJOMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3S/c1-3-5-9(11)10(12)6-8-15(13,14)7-4-2/h1,9H,4-8,11H2,2H3.
What are the key properties of 4-amino-1-propylsulfonylhept-6-yn-3-one?
4-amino-1-propylsulfonylhept-6-yn-3-one has a molecular weight of 231.32 g/mol, XLogP of 0.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-propylsulfonylhept-6-yn-3-one is sourced from PubChem (CID 106736855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).