2-chloro-1-(4-methylsulfanylpiperidin-1-yl)prop-2-en-1-one

C9H14ClNOS — CID 131151202

IUPAC2-chloro-1-(4-methylsulfanylpiperidin-1-yl)prop-2-en-1-one
SMILESC=C(Cl)C(=O)N1CCC(SC)CC1
InChIInChI=1S/C9H14ClNOS/c1-7(10)9(12)11-5-3-8(13-2)4-6-11/h8H,1,3-6H2,2H3
InChIKeyFZNSCKHDVIPLSE-UHFFFAOYSA-N
MW219.74 g/mol
LogP2.09
Rot. Bonds2

About 2-chloro-1-(4-methylsulfanylpiperidin-1-yl)prop-2-en-1-one

2-chloro-1-(4-methylsulfanylpiperidin-1-yl)prop-2-en-1-one (PubChem CID 131151202) has the molecular formula C9H14ClNOS and a molecular weight of 219.74 g/mol. Its IUPAC name is 2-chloro-1-(4-methylsulfanylpiperidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name2-chloro-1-(4-methylsulfanylpiperidin-1-yl)prop-2-en-1-one
PubChem CID131151202
Molecular FormulaC9H14ClNOS
Molecular Weight219.74 g/mol
Exact Mass219.05
IUPAC Name2-chloro-1-(4-methylsulfanylpiperidin-1-yl)prop-2-en-1-one
SMILESC=C(Cl)C(=O)N1CCC(SC)CC1
InChIInChI=1S/C9H14ClNOS/c1-7(10)9(12)11-5-3-8(13-2)4-6-11/h8H,1,3-6H2,2H3
InChIKeyFZNSCKHDVIPLSE-UHFFFAOYSA-N
XLogP2.09
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.74
LogP ≤ 52.09
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-(2-chloroprop-2-enoyl)piperidin-4-yl]urea
CID 130840928
2-chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)prop-2-en-1-one
CID 131002516
N-[1-(2-chloroprop-2-enoyl)pyrrolidin-3-yl]acetamide
CID 130826306
1-(4-tert-butylpiperazin-1-yl)-2-chloroprop-2-en-1-one
CID 131015396
3-bicyclo[3.1.0]hexanyl-(4-methylsulfanylazepan-1-yl)methanone
CID 114238455
(4-methylsulfanylpiperidin-1-yl)-phenylmethanone
CID 58285191
1-(4-methylsulfanylazepan-1-yl)-3-(propan-2-ylamino)propan-1-one
CID 114237053
N-(2-amino-2-sulfanylideneethyl)-2-(4-methylsulfanylazepan-1-yl)-2-oxoacetamide
CID 114237250
2-amino-1-(3-methylsulfanylpyrrolidin-1-yl)propan-1-one
CID 131181690
3-methylsulfanylazetidine-1-carboxylic acid
CID 118168697
(4-methylsulfanylpiperidin-1-yl)-(3-propan-2-ylpyrrolidin-3-yl)methanone
CID 114237027
1-(4-methylsulfanylpiperidin-1-yl)-3-piperidin-4-ylpropan-1-one
CID 114236984

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(4-methylsulfanylpiperidin-1-yl)prop-2-en-1-one?
The IUPAC name of 2-chloro-1-(4-methylsulfanylpiperidin-1-yl)prop-2-en-1-one (CID 131151202) is 2-chloro-1-(4-methylsulfanylpiperidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 2-chloro-1-(4-methylsulfanylpiperidin-1-yl)prop-2-en-1-one?
The canonical SMILES for 2-chloro-1-(4-methylsulfanylpiperidin-1-yl)prop-2-en-1-one is C=C(Cl)C(=O)N1CCC(SC)CC1.
What is the InChIKey of 2-chloro-1-(4-methylsulfanylpiperidin-1-yl)prop-2-en-1-one?
The InChIKey is FZNSCKHDVIPLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClNOS/c1-7(10)9(12)11-5-3-8(13-2)4-6-11/h8H,1,3-6H2,2H3.
What are the key properties of 2-chloro-1-(4-methylsulfanylpiperidin-1-yl)prop-2-en-1-one?
2-chloro-1-(4-methylsulfanylpiperidin-1-yl)prop-2-en-1-one has a molecular weight of 219.74 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(4-methylsulfanylpiperidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 131151202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).