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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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).