(4,4-dimethylpiperidin-1-yl)-(3-sulfanylphenyl)methanone

C14H19NOS — CID 107028906

IUPAC(4,4-dimethylpiperidin-1-yl)-(3-sulfanylphenyl)methanone
SMILESCC1(C)CCN(C(=O)c2cccc(S)c2)CC1
InChIInChI=1S/C14H19NOS/c1-14(2)6-8-15(9-7-14)13(16)11-4-3-5-12(17)10-11/h3-5,10,17H,6-9H2,1-2H3
InChIKeyYMQPMMZNFIJJBM-UHFFFAOYSA-N
MW249.38 g/mol
LogP3.24
Rot. Bonds1

About (4,4-dimethylpiperidin-1-yl)-(3-sulfanylphenyl)methanone

(4,4-dimethylpiperidin-1-yl)-(3-sulfanylphenyl)methanone (PubChem CID 107028906) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is (4,4-dimethylpiperidin-1-yl)-(3-sulfanylphenyl)methanone.

Molecular Properties

Compound Name(4,4-dimethylpiperidin-1-yl)-(3-sulfanylphenyl)methanone
PubChem CID107028906
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC Name(4,4-dimethylpiperidin-1-yl)-(3-sulfanylphenyl)methanone
SMILESCC1(C)CCN(C(=O)c2cccc(S)c2)CC1
InChIInChI=1S/C14H19NOS/c1-14(2)6-8-15(9-7-14)13(16)11-4-3-5-12(17)10-11/h3-5,10,17H,6-9H2,1-2H3
InChIKeyYMQPMMZNFIJJBM-UHFFFAOYSA-N
XLogP3.24
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3-aminophenyl)-(4,4-dimethylazepan-1-yl)methanone;hydrochloride
CID 119803719
ethyl 4-(3-sulfanylbenzoyl)piperazine-1-carboxylate
CID 107877787
(3,3-dimethylpyrrolidin-1-yl)-(3-iodophenyl)methanone
CID 79036864
(4-hydroxy-4-methylpiperidin-1-yl)-(3-hydroxyphenyl)methanone
CID 81097779
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-sulfanylphenyl)methanone
CID 107023397
(4,4-dimethylpiperidin-1-yl)-pyridin-4-ylmethanone
CID 110738617
(3-aminophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 81095901
[3-(diethylamino)pyrrolidin-1-yl]-(3-sulfanylphenyl)methanone
CID 107029365
[4-(2-hydroxyethoxy)piperidin-1-yl]-(3-sulfanylphenyl)methanone
CID 107033605
(3-aminopiperidin-1-yl)-(3-sulfanylphenyl)methanone
CID 107023968
N-(4,4-dimethylcyclohexyl)-N-methyl-3-sulfanylbenzamide
CID 107032511
[3-(aminomethyl)phenyl]-(4-ethyl-4-methylpiperidin-1-yl)methanone
CID 63157358

Frequently Asked Questions

What is the IUPAC name of (4,4-dimethylpiperidin-1-yl)-(3-sulfanylphenyl)methanone?
The IUPAC name of (4,4-dimethylpiperidin-1-yl)-(3-sulfanylphenyl)methanone (CID 107028906) is (4,4-dimethylpiperidin-1-yl)-(3-sulfanylphenyl)methanone.
What is the SMILES notation for (4,4-dimethylpiperidin-1-yl)-(3-sulfanylphenyl)methanone?
The canonical SMILES for (4,4-dimethylpiperidin-1-yl)-(3-sulfanylphenyl)methanone is CC1(C)CCN(C(=O)c2cccc(S)c2)CC1.
What is the InChIKey of (4,4-dimethylpiperidin-1-yl)-(3-sulfanylphenyl)methanone?
The InChIKey is YMQPMMZNFIJJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS/c1-14(2)6-8-15(9-7-14)13(16)11-4-3-5-12(17)10-11/h3-5,10,17H,6-9H2,1-2H3.
What are the key properties of (4,4-dimethylpiperidin-1-yl)-(3-sulfanylphenyl)methanone?
(4,4-dimethylpiperidin-1-yl)-(3-sulfanylphenyl)methanone has a molecular weight of 249.38 g/mol, XLogP of 3.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethylpiperidin-1-yl)-(3-sulfanylphenyl)methanone is sourced from PubChem (CID 107028906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).