lithium 4-(3-methylsulfanylphenyl)-1-propylpiperidin-4-olate

C15H22LiNOS — CID 140768379

IUPAClithium 4-(3-methylsulfanylphenyl)-1-propylpiperidin-4-olate
SMILESCCCN1CCC([O-])(c2cccc(SC)c2)CC1.[Li+]
InChIInChI=1S/C15H22NOS.Li/c1-3-9-16-10-7-15(17,8-11-16)13-5-4-6-14(12-13)18-2;/h4-6,12H,3,7-11H2,1-2H3;/q-1;+1
InChIKeyNTVVUBZBUXZJHI-UHFFFAOYSA-N
MW271.35 g/mol
LogP-0.53
Rot. Bonds4

About lithium 4-(3-methylsulfanylphenyl)-1-propylpiperidin-4-olate

lithium 4-(3-methylsulfanylphenyl)-1-propylpiperidin-4-olate (PubChem CID 140768379) has the molecular formula C15H22LiNOS and a molecular weight of 271.35 g/mol. Its IUPAC name is lithium 4-(3-methylsulfanylphenyl)-1-propylpiperidin-4-olate.

Molecular Properties

Compound Namelithium 4-(3-methylsulfanylphenyl)-1-propylpiperidin-4-olate
PubChem CID140768379
Molecular FormulaC15H22LiNOS
Molecular Weight271.35 g/mol
Exact Mass271.16
IUPAC Namelithium 4-(3-methylsulfanylphenyl)-1-propylpiperidin-4-olate
SMILESCCCN1CCC([O-])(c2cccc(SC)c2)CC1.[Li+]
InChIInChI=1S/C15H22NOS.Li/c1-3-9-16-10-7-15(17,8-11-16)13-5-4-6-14(12-13)18-2;/h4-6,12H,3,7-11H2,1-2H3;/q-1;+1
InChIKeyNTVVUBZBUXZJHI-UHFFFAOYSA-N
XLogP-0.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 5-0.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-bromo-3-methylsulfanylbenzene;4-(3-methylsulfanylphenyl)-1-propylpiperidin-4-ol;1-propylpiperidin-4-one;hydrochloride
CID 158327338
3-(4-hydroxy-1-propylpiperidin-4-yl)-5-(3-methylsulfanylphenyl)-1-propylpiperidin-4-ol
CID 140893568
4-[(3-methylsulfanylphenyl)methyl]-1-propyl-3,6-dihydro-2H-pyridine
CID 126494328
1-(3-methylsulfanylphenyl)cyclopentan-1-ol
CID 170997592
1-(3-methylsulfanylphenyl)cyclopentan-1-amine
CID 82611331
1-[(3-methylsulfanylphenyl)methyl]-3-phenylpyrrolidin-3-ol
CID 74241252
4-[3-(2-methylpropyl)phenyl]-1-propylpiperidin-4-ol
CID 116542318
N-[2-(4-methylpiperazin-1-yl)ethyl]-3-methylsulfanylaniline
CID 82889276
2-[4-(3-fluorophenyl)-4-methylpiperidin-1-yl]ethanamine
CID 144890195
1-(1-isocyanatocyclobutyl)-3-methylsulfanylbenzene
CID 117312875
1-ethyl-3-methylsulfanylbenzene
CID 14944133
4-(3,4-difluorophenyl)-1-propylazepan-4-ol
CID 65077615

Frequently Asked Questions

What is the IUPAC name of lithium 4-(3-methylsulfanylphenyl)-1-propylpiperidin-4-olate?
The IUPAC name of lithium 4-(3-methylsulfanylphenyl)-1-propylpiperidin-4-olate (CID 140768379) is lithium 4-(3-methylsulfanylphenyl)-1-propylpiperidin-4-olate.
What is the SMILES notation for lithium 4-(3-methylsulfanylphenyl)-1-propylpiperidin-4-olate?
The canonical SMILES for lithium 4-(3-methylsulfanylphenyl)-1-propylpiperidin-4-olate is CCCN1CCC([O-])(c2cccc(SC)c2)CC1.[Li+].
What is the InChIKey of lithium 4-(3-methylsulfanylphenyl)-1-propylpiperidin-4-olate?
The InChIKey is NTVVUBZBUXZJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22NOS.Li/c1-3-9-16-10-7-15(17,8-11-16)13-5-4-6-14(12-13)18-2;/h4-6,12H,3,7-11H2,1-2H3;/q-1;+1.
What are the key properties of lithium 4-(3-methylsulfanylphenyl)-1-propylpiperidin-4-olate?
lithium 4-(3-methylsulfanylphenyl)-1-propylpiperidin-4-olate has a molecular weight of 271.35 g/mol, XLogP of -0.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 4-(3-methylsulfanylphenyl)-1-propylpiperidin-4-olate is sourced from PubChem (CID 140768379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).