1-(3-bromo-4-methoxyphenyl)sulfanyl-4-phenylpiperidine

C18H20BrNOS — CID 170743702

IUPAC1-(3-bromo-4-methoxyphenyl)sulfanyl-4-phenylpiperidine
SMILESCOc1ccc(SN2CCC(c3ccccc3)CC2)cc1Br
InChIInChI=1S/C18H20BrNOS/c1-21-18-8-7-16(13-17(18)19)22-20-11-9-15(10-12-20)14-5-3-2-4-6-14/h2-8,13,15H,9-12H2,1H3
InChIKeyIHSJKICKZMIMJJ-UHFFFAOYSA-N
MW378.34 g/mol
LogP5.34
Rot. Bonds4

About 1-(3-bromo-4-methoxyphenyl)sulfanyl-4-phenylpiperidine

1-(3-bromo-4-methoxyphenyl)sulfanyl-4-phenylpiperidine (PubChem CID 170743702) has the molecular formula C18H20BrNOS and a molecular weight of 378.34 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)sulfanyl-4-phenylpiperidine.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)sulfanyl-4-phenylpiperidine
PubChem CID170743702
Molecular FormulaC18H20BrNOS
Molecular Weight378.34 g/mol
Exact Mass377.04
IUPAC Name1-(3-bromo-4-methoxyphenyl)sulfanyl-4-phenylpiperidine
SMILESCOc1ccc(SN2CCC(c3ccccc3)CC2)cc1Br
InChIInChI=1S/C18H20BrNOS/c1-21-18-8-7-16(13-17(18)19)22-20-11-9-15(10-12-20)14-5-3-2-4-6-14/h2-8,13,15H,9-12H2,1H3
InChIKeyIHSJKICKZMIMJJ-UHFFFAOYSA-N
XLogP5.34
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.34
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5-(4-phenylpiperidin-1-yl)sulfanylpyridin-2-amine
CID 177146838
1-[[3-methoxy-4-(4-methylphenyl)sulfanyloxyphenyl]methyl]-4-phenylpiperidine
CID 145113262
2-bromo-4-cyclohexylsulfanyl-1-methoxybenzene
CID 170743979
(4R)-1-(4-methoxyphenyl)-4-phenylpiperidin-2-one
CID 122401830
2-bromo-4-(4-bromophenyl)sulfanyl-1-methoxybenzene
CID 91877376
1-bromo-4-phenylpiperidine
CID 89020756
1-benzyl-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine
CID 1067931
2-bromo-1-methoxy-4-[4-(methoxymethylidene)cyclohexyl]benzene
CID 146501795
methyl-(4-phenylpiperidin-1-yl)sulfanylcarbamic acid
CID 88823916
1-(2-methoxyphenyl)-4-(4-phenylcyclohexyl)piperazin-4-ium
CID 6957641
6-bromo-7-methoxy-2-methyl-1-phenyl-3,4-dihydro-1H-isoquinoline
CID 10042357
N-[2-[3-(3-bromo-4-methoxyphenyl)pyrrolidin-1-yl]ethyl]pyridin-2-amine
CID 70339719

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)sulfanyl-4-phenylpiperidine?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)sulfanyl-4-phenylpiperidine (CID 170743702) is 1-(3-bromo-4-methoxyphenyl)sulfanyl-4-phenylpiperidine.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)sulfanyl-4-phenylpiperidine?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)sulfanyl-4-phenylpiperidine is COc1ccc(SN2CCC(c3ccccc3)CC2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)sulfanyl-4-phenylpiperidine?
The InChIKey is IHSJKICKZMIMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNOS/c1-21-18-8-7-16(13-17(18)19)22-20-11-9-15(10-12-20)14-5-3-2-4-6-14/h2-8,13,15H,9-12H2,1H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)sulfanyl-4-phenylpiperidine?
1-(3-bromo-4-methoxyphenyl)sulfanyl-4-phenylpiperidine has a molecular weight of 378.34 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)sulfanyl-4-phenylpiperidine is sourced from PubChem (CID 170743702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).