(4-chloropiperidin-1-yl)-(4-methylsulfanylphenyl)methanone

C13H16ClNOS — CID 79205656

IUPAC(4-chloropiperidin-1-yl)-(4-methylsulfanylphenyl)methanone
SMILESCSc1ccc(C(=O)N2CCC(Cl)CC2)cc1
InChIInChI=1S/C13H16ClNOS/c1-17-12-4-2-10(3-5-12)13(16)15-8-6-11(14)7-9-15/h2-5,11H,6-9H2,1H3
InChIKeyQNJMQGPTUPUCSO-UHFFFAOYSA-N
MW269.80 g/mol
LogP3.25
Rot. Bonds2

About (4-chloropiperidin-1-yl)-(4-methylsulfanylphenyl)methanone

(4-chloropiperidin-1-yl)-(4-methylsulfanylphenyl)methanone (PubChem CID 79205656) has the molecular formula C13H16ClNOS and a molecular weight of 269.80 g/mol. Its IUPAC name is (4-chloropiperidin-1-yl)-(4-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name(4-chloropiperidin-1-yl)-(4-methylsulfanylphenyl)methanone
PubChem CID79205656
Molecular FormulaC13H16ClNOS
Molecular Weight269.80 g/mol
Exact Mass269.06
IUPAC Name(4-chloropiperidin-1-yl)-(4-methylsulfanylphenyl)methanone
SMILESCSc1ccc(C(=O)N2CCC(Cl)CC2)cc1
InChIInChI=1S/C13H16ClNOS/c1-17-12-4-2-10(3-5-12)13(16)15-8-6-11(14)7-9-15/h2-5,11H,6-9H2,1H3
InChIKeyQNJMQGPTUPUCSO-UHFFFAOYSA-N
XLogP3.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.80
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-chlorobenzoyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 110802860
(3-bromopyrrolidin-1-yl)-(4-methylsulfanylphenyl)methanone
CID 80678075
(4-benzylpiperidin-1-yl)-(4-methylsulfanylphenyl)methanone
CID 78791820
[4-(cyclopropylmethylamino)piperidin-1-yl]-(4-methylsulfanylphenyl)methanone;hydrochloride
CID 119621694
[3-(aminomethyl)pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone;hydrochloride
CID 119483346
ethyl 4-(4-methylsulfanylbenzoyl)piperazine-1-carboxylate
CID 78791438
[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 43415619
5-methyl-1-(4-methylsulfanylbenzoyl)piperidine-3-carboxylic acid
CID 122119170
2-methyl-N-[1-(4-methylsulfanylbenzoyl)piperidin-4-yl]benzamide
CID 39510378
(4-methylsulfanylphenyl)-(1,3-thiazolidin-3-yl)methanone
CID 122332118
[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 122336160
2-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]acetamide
CID 78833524

Frequently Asked Questions

What is the IUPAC name of (4-chloropiperidin-1-yl)-(4-methylsulfanylphenyl)methanone?
The IUPAC name of (4-chloropiperidin-1-yl)-(4-methylsulfanylphenyl)methanone (CID 79205656) is (4-chloropiperidin-1-yl)-(4-methylsulfanylphenyl)methanone.
What is the SMILES notation for (4-chloropiperidin-1-yl)-(4-methylsulfanylphenyl)methanone?
The canonical SMILES for (4-chloropiperidin-1-yl)-(4-methylsulfanylphenyl)methanone is CSc1ccc(C(=O)N2CCC(Cl)CC2)cc1.
What is the InChIKey of (4-chloropiperidin-1-yl)-(4-methylsulfanylphenyl)methanone?
The InChIKey is QNJMQGPTUPUCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNOS/c1-17-12-4-2-10(3-5-12)13(16)15-8-6-11(14)7-9-15/h2-5,11H,6-9H2,1H3.
What are the key properties of (4-chloropiperidin-1-yl)-(4-methylsulfanylphenyl)methanone?
(4-chloropiperidin-1-yl)-(4-methylsulfanylphenyl)methanone has a molecular weight of 269.80 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloropiperidin-1-yl)-(4-methylsulfanylphenyl)methanone is sourced from PubChem (CID 79205656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).