1-bromo-3-methylsulfanylbenzene;4-(3-methylsulfanylphenyl)-1-propylpiperidin-4-ol;1-propylpiperidin-4-one;hydrochloride

C30H46BrClN2O2S2 — CID 158327338

IUPAC1-bromo-3-methylsulfanylbenzene;4-(3-methylsulfanylphenyl)-1-propylpiperidin-4-ol;1-propylpiperidin-4-one;hydrochloride
SMILESCCCN1CCC(=O)CC1.CCCN1CCC(O)(c2cccc(SC)c2)CC1.CSc1cccc(Br)c1.Cl
InChIInChI=1S/C15H23NOS.C8H15NO.C7H7BrS.ClH/c1-3-9-16-10-7-15(17,8-11-16)13-5-4-6-14(12-13)18-2;1-2-5-9-6-3-8(10)4-7-9;1-9-7-4-2-3-6(8)5-7;/h4-6,12,17H,3,7-11H2,1-2H3;2-7H2,1H3;2-5H,1H3;1H
InChIKeyDYOQBDOIXTUVFT-UHFFFAOYSA-N
MW646.20 g/mol
LogP7.76
Rot. Bonds7

About 1-bromo-3-methylsulfanylbenzene;4-(3-methylsulfanylphenyl)-1-propylpiperidin-4-ol;1-propylpiperidin-4-one;hydrochloride

1-bromo-3-methylsulfanylbenzene;4-(3-methylsulfanylphenyl)-1-propylpiperidin-4-ol;1-propylpiperidin-4-one;hydrochloride (PubChem CID 158327338) has the molecular formula C30H46BrClN2O2S2 and a molecular weight of 646.20 g/mol. Its IUPAC name is 1-bromo-3-methylsulfanylbenzene;4-(3-methylsulfanylphenyl)-1-propylpiperidin-4-ol;1-propylpiperidin-4-one;hydrochloride.

Molecular Properties

Compound Name1-bromo-3-methylsulfanylbenzene;4-(3-methylsulfanylphenyl)-1-propylpiperidin-4-ol;1-propylpiperidin-4-one;hydrochloride
PubChem CID158327338
Molecular FormulaC30H46BrClN2O2S2
Molecular Weight646.20 g/mol
Exact Mass644.19
IUPAC Name1-bromo-3-methylsulfanylbenzene;4-(3-methylsulfanylphenyl)-1-propylpiperidin-4-ol;1-propylpiperidin-4-one;hydrochloride
SMILESCCCN1CCC(=O)CC1.CCCN1CCC(O)(c2cccc(SC)c2)CC1.CSc1cccc(Br)c1.Cl
InChIInChI=1S/C15H23NOS.C8H15NO.C7H7BrS.ClH/c1-3-9-16-10-7-15(17,8-11-16)13-5-4-6-14(12-13)18-2;1-2-5-9-6-3-8(10)4-7-9;1-9-7-4-2-3-6(8)5-7;/h4-6,12,17H,3,7-11H2,1-2H3;2-7H2,1H3;2-5H,1H3;1H
InChIKeyDYOQBDOIXTUVFT-UHFFFAOYSA-N
XLogP7.76
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.20
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

lithium 4-(3-methylsulfanylphenyl)-1-propylpiperidin-4-olate
CID 140768379
1-(3-methylsulfanylphenyl)cyclopentan-1-ol
CID 170997592
4-[3-(2-methylpropyl)phenyl]-1-propylpiperidin-4-ol
CID 116542318
1-bromo-3-methylsulfanylbenzene
CID 2735627
4-(3,4-difluorophenyl)-1-propylazepan-4-ol
CID 65077615
4-(3-bromoanilino)-1-propylpiperidine-4-carboxylic acid
CID 60992852
1-[(3-methylsulfanylphenyl)methyl]-3-phenylpyrrolidin-3-ol
CID 74241252
4-[(3-bromophenyl)methyl]-1-propylazepan-4-ol
CID 65078059
4-(5-bromo-2-fluorophenyl)-1-propylazepan-4-ol
CID 79742449
3-(4-hydroxy-1-propylpiperidin-4-yl)-5-(3-methylsulfanylphenyl)-1-propylpiperidin-4-ol
CID 140893568
1-ethyl-4-(3-methylphenyl)piperidin-4-ol
CID 60894273
3-fluoro-N-[2-[4-(3-fluorophenyl)-4-hydroxypiperidin-1-yl]ethyl]benzamide
CID 46965021

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-methylsulfanylbenzene;4-(3-methylsulfanylphenyl)-1-propylpiperidin-4-ol;1-propylpiperidin-4-one;hydrochloride?
The IUPAC name of 1-bromo-3-methylsulfanylbenzene;4-(3-methylsulfanylphenyl)-1-propylpiperidin-4-ol;1-propylpiperidin-4-one;hydrochloride (CID 158327338) is 1-bromo-3-methylsulfanylbenzene;4-(3-methylsulfanylphenyl)-1-propylpiperidin-4-ol;1-propylpiperidin-4-one;hydrochloride.
What is the SMILES notation for 1-bromo-3-methylsulfanylbenzene;4-(3-methylsulfanylphenyl)-1-propylpiperidin-4-ol;1-propylpiperidin-4-one;hydrochloride?
The canonical SMILES for 1-bromo-3-methylsulfanylbenzene;4-(3-methylsulfanylphenyl)-1-propylpiperidin-4-ol;1-propylpiperidin-4-one;hydrochloride is CCCN1CCC(=O)CC1.CCCN1CCC(O)(c2cccc(SC)c2)CC1.CSc1cccc(Br)c1.Cl.
What is the InChIKey of 1-bromo-3-methylsulfanylbenzene;4-(3-methylsulfanylphenyl)-1-propylpiperidin-4-ol;1-propylpiperidin-4-one;hydrochloride?
The InChIKey is DYOQBDOIXTUVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NOS.C8H15NO.C7H7BrS.ClH/c1-3-9-16-10-7-15(17,8-11-16)13-5-4-6-14(12-13)18-2;1-2-5-9-6-3-8(10)4-7-9;1-9-7-4-2-3-6(8)5-7;/h4-6,12,17H,3,7-11H2,1-2H3;2-7H2,1H3;2-5H,1H3;1H.
What are the key properties of 1-bromo-3-methylsulfanylbenzene;4-(3-methylsulfanylphenyl)-1-propylpiperidin-4-ol;1-propylpiperidin-4-one;hydrochloride?
1-bromo-3-methylsulfanylbenzene;4-(3-methylsulfanylphenyl)-1-propylpiperidin-4-ol;1-propylpiperidin-4-one;hydrochloride has a molecular weight of 646.20 g/mol, XLogP of 7.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-methylsulfanylbenzene;4-(3-methylsulfanylphenyl)-1-propylpiperidin-4-ol;1-propylpiperidin-4-one;hydrochloride is sourced from PubChem (CID 158327338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).