1-(3-ethylsulfanylazepan-1-yl)prop-2-en-1-one

C11H19NOS — CID 136538507

IUPAC1-(3-ethylsulfanylazepan-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCCCC(SCC)C1
InChIInChI=1S/C11H19NOS/c1-3-11(13)12-8-6-5-7-10(9-12)14-4-2/h3,10H,1,4-9H2,2H3
InChIKeyDPALCWUBROVHLX-UHFFFAOYSA-N
MW213.35 g/mol
LogP2.31
Rot. Bonds3

About 1-(3-ethylsulfanylazepan-1-yl)prop-2-en-1-one

1-(3-ethylsulfanylazepan-1-yl)prop-2-en-1-one (PubChem CID 136538507) has the molecular formula C11H19NOS and a molecular weight of 213.35 g/mol. Its IUPAC name is 1-(3-ethylsulfanylazepan-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3-ethylsulfanylazepan-1-yl)prop-2-en-1-one
PubChem CID136538507
Molecular FormulaC11H19NOS
Molecular Weight213.35 g/mol
Exact Mass213.12
IUPAC Name1-(3-ethylsulfanylazepan-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCCCC(SCC)C1
InChIInChI=1S/C11H19NOS/c1-3-11(13)12-8-6-5-7-10(9-12)14-4-2/h3,10H,1,4-9H2,2H3
InChIKeyDPALCWUBROVHLX-UHFFFAOYSA-N
XLogP2.31
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.35
LogP ≤ 52.31
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-(3-ethylazepan-1-yl)prop-2-en-1-one
CID 130328432
3-amino-1-(3-ethylsulfanylazepan-1-yl)propan-1-one
CID 119323587
[1-(difluoromethyl)cyclopropyl]-(3-ethylsulfanylazepan-1-yl)methanone
CID 126817188
2-amino-1-(3-ethylsulfanylazepan-1-yl)pentan-1-one;hydrochloride
CID 119323608
[(3R)-3-ethylsulfanylazepan-1-yl]-[(1R,3S)-3-methylcyclohexyl]methanone
CID 99810866
(3-ethylsulfanylazepan-1-yl)-piperidin-3-ylmethanone
CID 119323611
1-(3-ethylsulfanylazepan-1-yl)-3,4,4-trimethylpentan-1-one
CID 86938379
1-(3-aminoazepan-1-yl)prop-2-en-1-one
CID 155149074
2-amino-1-(3-ethylsulfanylazepan-1-yl)-3-methoxypropan-1-one;hydrochloride
CID 120989656
5-(3-ethylsulfanylazepane-1-carbonyl)thiophene-2-carboxylic acid
CID 119184955
acetaldehyde;1-pyrrolidin-1-ylprop-2-en-1-one
CID 156736748
methane;1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 145271377

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfanylazepan-1-yl)prop-2-en-1-one?
The IUPAC name of 1-(3-ethylsulfanylazepan-1-yl)prop-2-en-1-one (CID 136538507) is 1-(3-ethylsulfanylazepan-1-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(3-ethylsulfanylazepan-1-yl)prop-2-en-1-one?
The canonical SMILES for 1-(3-ethylsulfanylazepan-1-yl)prop-2-en-1-one is C=CC(=O)N1CCCCC(SCC)C1.
What is the InChIKey of 1-(3-ethylsulfanylazepan-1-yl)prop-2-en-1-one?
The InChIKey is DPALCWUBROVHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NOS/c1-3-11(13)12-8-6-5-7-10(9-12)14-4-2/h3,10H,1,4-9H2,2H3.
What are the key properties of 1-(3-ethylsulfanylazepan-1-yl)prop-2-en-1-one?
1-(3-ethylsulfanylazepan-1-yl)prop-2-en-1-one has a molecular weight of 213.35 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfanylazepan-1-yl)prop-2-en-1-one is sourced from PubChem (CID 136538507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).