4-ethyl-1-[4-(2-methylbutan-2-yl)phenyl]sulfanylpiperidine

C18H29NS — CID 143244676

IUPAC4-ethyl-1-[4-(2-methylbutan-2-yl)phenyl]sulfanylpiperidine
SMILESCCC1CCN(Sc2ccc(C(C)(C)CC)cc2)CC1
InChIInChI=1S/C18H29NS/c1-5-15-11-13-19(14-12-15)20-17-9-7-16(8-10-17)18(3,4)6-2/h7-10,15H,5-6,11-14H2,1-4H3
InChIKeyXVTOKWPUPQOFBJ-UHFFFAOYSA-N
MW291.50 g/mol
LogP5.50
Rot. Bonds5

About 4-ethyl-1-[4-(2-methylbutan-2-yl)phenyl]sulfanylpiperidine

4-ethyl-1-[4-(2-methylbutan-2-yl)phenyl]sulfanylpiperidine (PubChem CID 143244676) has the molecular formula C18H29NS and a molecular weight of 291.50 g/mol. Its IUPAC name is 4-ethyl-1-[4-(2-methylbutan-2-yl)phenyl]sulfanylpiperidine.

Molecular Properties

Compound Name4-ethyl-1-[4-(2-methylbutan-2-yl)phenyl]sulfanylpiperidine
PubChem CID143244676
Molecular FormulaC18H29NS
Molecular Weight291.50 g/mol
Exact Mass291.20
IUPAC Name4-ethyl-1-[4-(2-methylbutan-2-yl)phenyl]sulfanylpiperidine
SMILESCCC1CCN(Sc2ccc(C(C)(C)CC)cc2)CC1
InChIInChI=1S/C18H29NS/c1-5-15-11-13-19(14-12-15)20-17-9-7-16(8-10-17)18(3,4)6-2/h7-10,15H,5-6,11-14H2,1-4H3
InChIKeyXVTOKWPUPQOFBJ-UHFFFAOYSA-N
XLogP5.50
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.50
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 25193008
(E)-1-(4-tert-butylphenylsulfonyl)-5-phenyl-2,3,4,7-tetrahydro-1H-azepine
CID 25193146
4-Methyl-1-tosylpiperidine
CID 755367
1-(Biphenyl-4-sulfonyl)-piperidine
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4-Methyl-1-(4-propan-2-ylphenyl)sulfonylpiperidine
CID 801435
1-[(4-Tert-butylphenyl)sulfonyl]piperidine
CID 847755
1-(4-Tert-butyl benzene)-sulfonyl-cis-2,6-dimethyl piperidine
CID 1086746
4-tert-butyl-N-methyl-N-(1-methylpiperidin-4-yl)benzene-1-sulfonamide
CID 2407992
4-tert-butyl-N-methyl-N-(1-methylpiperidin-4-yl)benzene-1-sulfonamide hydrochloride
CID 16242346
N-methyl-N-(1-methylpiperidin-4-yl)-4-propan-2-ylbenzenesulfonamide
CID 24044716

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[4-(2-methylbutan-2-yl)phenyl]sulfanylpiperidine?
The IUPAC name of 4-ethyl-1-[4-(2-methylbutan-2-yl)phenyl]sulfanylpiperidine (CID 143244676) is 4-ethyl-1-[4-(2-methylbutan-2-yl)phenyl]sulfanylpiperidine.
What is the SMILES notation for 4-ethyl-1-[4-(2-methylbutan-2-yl)phenyl]sulfanylpiperidine?
The canonical SMILES for 4-ethyl-1-[4-(2-methylbutan-2-yl)phenyl]sulfanylpiperidine is CCC1CCN(Sc2ccc(C(C)(C)CC)cc2)CC1.
What is the InChIKey of 4-ethyl-1-[4-(2-methylbutan-2-yl)phenyl]sulfanylpiperidine?
The InChIKey is XVTOKWPUPQOFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NS/c1-5-15-11-13-19(14-12-15)20-17-9-7-16(8-10-17)18(3,4)6-2/h7-10,15H,5-6,11-14H2,1-4H3.
What are the key properties of 4-ethyl-1-[4-(2-methylbutan-2-yl)phenyl]sulfanylpiperidine?
4-ethyl-1-[4-(2-methylbutan-2-yl)phenyl]sulfanylpiperidine has a molecular weight of 291.50 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[4-(2-methylbutan-2-yl)phenyl]sulfanylpiperidine is sourced from PubChem (CID 143244676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).