4-methylsulfanyl-1-(4-prop-1-en-2-ylpiperazin-1-yl)butan-1-one

C12H22N2OS — CID 167215138

IUPAC4-methylsulfanyl-1-(4-prop-1-en-2-ylpiperazin-1-yl)butan-1-one
SMILESC=C(C)N1CCN(C(=O)CCCSC)CC1
InChIInChI=1S/C12H22N2OS/c1-11(2)13-6-8-14(9-7-13)12(15)5-4-10-16-3/h1,4-10H2,2-3H3
InChIKeyUDWIKRKJDHLMCY-UHFFFAOYSA-N
MW242.39 g/mol
LogP1.81
Rot. Bonds5

About 4-methylsulfanyl-1-(4-prop-1-en-2-ylpiperazin-1-yl)butan-1-one

4-methylsulfanyl-1-(4-prop-1-en-2-ylpiperazin-1-yl)butan-1-one (PubChem CID 167215138) has the molecular formula C12H22N2OS and a molecular weight of 242.39 g/mol. Its IUPAC name is 4-methylsulfanyl-1-(4-prop-1-en-2-ylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name4-methylsulfanyl-1-(4-prop-1-en-2-ylpiperazin-1-yl)butan-1-one
PubChem CID167215138
Molecular FormulaC12H22N2OS
Molecular Weight242.39 g/mol
Exact Mass242.15
IUPAC Name4-methylsulfanyl-1-(4-prop-1-en-2-ylpiperazin-1-yl)butan-1-one
SMILESC=C(C)N1CCN(C(=O)CCCSC)CC1
InChIInChI=1S/C12H22N2OS/c1-11(2)13-6-8-14(9-7-13)12(15)5-4-10-16-3/h1,4-10H2,2-3H3
InChIKeyUDWIKRKJDHLMCY-UHFFFAOYSA-N
XLogP1.81
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(1-aminoethyl)piperidin-1-yl]-4-methylsulfanylbutan-1-one
CID 119520963
1-[(3R)-3-aminopyrrolidin-1-yl]-4-methylsulfanylbutan-1-one
CID 119413509
1-[4-(1-aminoethyl)piperidin-1-yl]-5-methylsulfanylpentan-1-one;hydrochloride
CID 119517668
1-[(3R)-3-aminopyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride
CID 119413508
1-[4,7,10,13,16-penta(pentanoyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]pentan-1-one
CID 603333
4-(4-methylsulfanylbutanoyl)morpholine-2-carboxylic acid
CID 119357821
1-(aziridin-1-yl)-2-methylsulfanylethanone
CID 130677613
3-methylsulfanyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one
CID 9117242
1-(4-amino-3,3-dimethylpiperidin-1-yl)-4-methylsulfanylbutan-1-one;hydrochloride
CID 120816541
1-[4-(ethylaminomethyl)piperidin-1-yl]-5-methylsulfanylpentan-1-one;hydrochloride
CID 119645132
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-methylsulfanylpropan-1-one
CID 112725542
1-(4-octadecanoylpiperazin-1-yl)octadecan-1-one
CID 550164

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-1-(4-prop-1-en-2-ylpiperazin-1-yl)butan-1-one?
The IUPAC name of 4-methylsulfanyl-1-(4-prop-1-en-2-ylpiperazin-1-yl)butan-1-one (CID 167215138) is 4-methylsulfanyl-1-(4-prop-1-en-2-ylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 4-methylsulfanyl-1-(4-prop-1-en-2-ylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 4-methylsulfanyl-1-(4-prop-1-en-2-ylpiperazin-1-yl)butan-1-one is C=C(C)N1CCN(C(=O)CCCSC)CC1.
What is the InChIKey of 4-methylsulfanyl-1-(4-prop-1-en-2-ylpiperazin-1-yl)butan-1-one?
The InChIKey is UDWIKRKJDHLMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2OS/c1-11(2)13-6-8-14(9-7-13)12(15)5-4-10-16-3/h1,4-10H2,2-3H3.
What are the key properties of 4-methylsulfanyl-1-(4-prop-1-en-2-ylpiperazin-1-yl)butan-1-one?
4-methylsulfanyl-1-(4-prop-1-en-2-ylpiperazin-1-yl)butan-1-one has a molecular weight of 242.39 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-1-(4-prop-1-en-2-ylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 167215138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).