1-(1-oxo-1,4-thiazepan-4-yl)prop-2-en-1-one

C8H13NO2S — CID 130719526

IUPAC1-(1-oxo-1,4-thiazepan-4-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCCS(=O)CC1
InChIInChI=1S/C8H13NO2S/c1-2-8(10)9-4-3-6-12(11)7-5-9/h2H,1,3-7H2
InChIKeyUBPZOTBECZJRFS-UHFFFAOYSA-N
MW187.26 g/mol
LogP0.15
Rot. Bonds1

About 1-(1-oxo-1,4-thiazepan-4-yl)prop-2-en-1-one

1-(1-oxo-1,4-thiazepan-4-yl)prop-2-en-1-one (PubChem CID 130719526) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is 1-(1-oxo-1,4-thiazepan-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(1-oxo-1,4-thiazepan-4-yl)prop-2-en-1-one
PubChem CID130719526
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC Name1-(1-oxo-1,4-thiazepan-4-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCCS(=O)CC1
InChIInChI=1S/C8H13NO2S/c1-2-8(10)9-4-3-6-12(11)7-5-9/h2H,1,3-7H2
InChIKeyUBPZOTBECZJRFS-UHFFFAOYSA-N
XLogP0.15
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(1,4-Thiazepan-4-yl)prop-2-en-1-one
CID 61419364
4-[(2E)-but-2-enoyl]-1lambda,4-thiazepane-1,1-dione
CID 103681390
4-(Prop-2-enoyl)-1lambda,4-thiazepane-1,1-dione
CID 105561229
1-(1,4-Thiazepan-4-yl)but-2-en-1-one
CID 112728949
N-methyl-N-(1-methylsulfinylpropan-2-yl)prop-2-enamide
CID 121553889
N-methyl-N-[(2R)-1-[(R)-methylsulfinyl]propan-2-yl]prop-2-enamide
CID 124253587
N-methyl-N-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]prop-2-enamide
CID 124253588
N-methyl-N-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]prop-2-enamide
CID 124253589
N-methyl-N-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]prop-2-enamide
CID 124253590
1-(5-Methyl-1,4-thiazepan-4-yl)prop-2-en-1-one
CID 127008188
1-(7-Methyl-1,4-thiazepan-4-yl)prop-2-en-1-one
CID 130781049
1-(6-Methyl-1,4-thiazepan-4-yl)prop-2-en-1-one
CID 130848503

Frequently Asked Questions

What is the IUPAC name of 1-(1-oxo-1,4-thiazepan-4-yl)prop-2-en-1-one?
The IUPAC name of 1-(1-oxo-1,4-thiazepan-4-yl)prop-2-en-1-one (CID 130719526) is 1-(1-oxo-1,4-thiazepan-4-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(1-oxo-1,4-thiazepan-4-yl)prop-2-en-1-one?
The canonical SMILES for 1-(1-oxo-1,4-thiazepan-4-yl)prop-2-en-1-one is C=CC(=O)N1CCCS(=O)CC1.
What is the InChIKey of 1-(1-oxo-1,4-thiazepan-4-yl)prop-2-en-1-one?
The InChIKey is UBPZOTBECZJRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S/c1-2-8(10)9-4-3-6-12(11)7-5-9/h2H,1,3-7H2.
What are the key properties of 1-(1-oxo-1,4-thiazepan-4-yl)prop-2-en-1-one?
1-(1-oxo-1,4-thiazepan-4-yl)prop-2-en-1-one has a molecular weight of 187.26 g/mol, XLogP of 0.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-oxo-1,4-thiazepan-4-yl)prop-2-en-1-one is sourced from PubChem (CID 130719526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).