(4-ethylphenyl)-hydroxy-methyl-piperidin-1-yl-λ4-sulfane;propane

C17H31NOS — CID 166478329

IUPAC(4-ethylphenyl)-hydroxy-methyl-piperidin-1-yl-λ4-sulfane;propane
SMILESCCC.CCc1ccc(S(C)(O)N2CCCCC2)cc1
InChIInChI=1S/C14H23NOS.C3H8/c1-3-13-7-9-14(10-8-13)17(2,16)15-11-5-4-6-12-15;1-3-2/h7-10,16H,3-6,11-12H2,1-2H3;3H2,1-2H3
InChIKeyVZDIQCBAGRJGDA-UHFFFAOYSA-N
MW297.51 g/mol
LogP5.33
Rot. Bonds3

About (4-ethylphenyl)-hydroxy-methyl-piperidin-1-yl-λ4-sulfane;propane

(4-ethylphenyl)-hydroxy-methyl-piperidin-1-yl-λ4-sulfane;propane (PubChem CID 166478329) has the molecular formula C17H31NOS and a molecular weight of 297.51 g/mol. Its IUPAC name is (4-ethylphenyl)-hydroxy-methyl-piperidin-1-yl-λ4-sulfane;propane.

Molecular Properties

Compound Name(4-ethylphenyl)-hydroxy-methyl-piperidin-1-yl-λ4-sulfane;propane
PubChem CID166478329
Molecular FormulaC17H31NOS
Molecular Weight297.51 g/mol
Exact Mass297.21
IUPAC Name(4-ethylphenyl)-hydroxy-methyl-piperidin-1-yl-λ4-sulfane;propane
SMILESCCC.CCc1ccc(S(C)(O)N2CCCCC2)cc1
InChIInChI=1S/C14H23NOS.C3H8/c1-3-13-7-9-14(10-8-13)17(2,16)15-11-5-4-6-12-15;1-3-2/h7-10,16H,3-6,11-12H2,1-2H3;3H2,1-2H3
InChIKeyVZDIQCBAGRJGDA-UHFFFAOYSA-N
XLogP5.33
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.51
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4-ethylphenyl)-hydroxy-methyl-piperidin-1-yl-λ4-sulfane;propane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-ethylphenyl)-4-piperidin-1-ylsulfonylbenzamide
CID 26697285
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-4-ethylbenzenesulfonamide
CID 29099743
N-[(1S)-1-(4-ethylphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 51857370
[2-(4-ethylphenyl)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2689482
[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 27894234
5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-ethylphenyl)ethyl]benzamide
CID 133162556
S-[(4-ethylphenyl)methyl] azepane-1-carbothioate
CID 21429864
4-ethyl-N-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzenesulfonamide
CID 94654828
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
4-ethyl-N-(3-methyl-2-piperidin-1-ylbutyl)benzenesulfonamide
CID 110402911
1-(4-ethylphenyl)sulfonyl-4-(4-methoxyphenyl)sulfonylpiperazine
CID 19684101
2-(azocan-1-yl)-1-(4-ethylphenyl)propan-1-one
CID 43228442

Frequently Asked Questions

What is the IUPAC name of (4-ethylphenyl)-hydroxy-methyl-piperidin-1-yl-λ4-sulfane;propane?
The IUPAC name of (4-ethylphenyl)-hydroxy-methyl-piperidin-1-yl-λ4-sulfane;propane (CID 166478329) is (4-ethylphenyl)-hydroxy-methyl-piperidin-1-yl-λ4-sulfane;propane.
What is the SMILES notation for (4-ethylphenyl)-hydroxy-methyl-piperidin-1-yl-λ4-sulfane;propane?
The canonical SMILES for (4-ethylphenyl)-hydroxy-methyl-piperidin-1-yl-λ4-sulfane;propane is CCC.CCc1ccc(S(C)(O)N2CCCCC2)cc1.
What is the InChIKey of (4-ethylphenyl)-hydroxy-methyl-piperidin-1-yl-λ4-sulfane;propane?
The InChIKey is VZDIQCBAGRJGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NOS.C3H8/c1-3-13-7-9-14(10-8-13)17(2,16)15-11-5-4-6-12-15;1-3-2/h7-10,16H,3-6,11-12H2,1-2H3;3H2,1-2H3.
What are the key properties of (4-ethylphenyl)-hydroxy-methyl-piperidin-1-yl-λ4-sulfane;propane?
(4-ethylphenyl)-hydroxy-methyl-piperidin-1-yl-λ4-sulfane;propane has a molecular weight of 297.51 g/mol, XLogP of 5.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylphenyl)-hydroxy-methyl-piperidin-1-yl-λ4-sulfane;propane is sourced from PubChem (CID 166478329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).