lithium 1-(3-phenylsulfanylpropyl)cyclohexan-1-olate

C15H21LiOS — CID 134889519

IUPAClithium 1-(3-phenylsulfanylpropyl)cyclohexan-1-olate
SMILES[Li+].[O-]C1(CCCSc2ccccc2)CCCCC1
InChIInChI=1S/C15H21OS.Li/c16-15(10-5-2-6-11-15)12-7-13-17-14-8-3-1-4-9-14;/h1,3-4,8-9H,2,5-7,10-13H2;/q-1;+1
InChIKeyWQIGPGXBNWJCNG-UHFFFAOYSA-N
MW256.34 g/mol
LogP0.63
Rot. Bonds5

About lithium 1-(3-phenylsulfanylpropyl)cyclohexan-1-olate

lithium 1-(3-phenylsulfanylpropyl)cyclohexan-1-olate (PubChem CID 134889519) has the molecular formula C15H21LiOS and a molecular weight of 256.34 g/mol. Its IUPAC name is lithium 1-(3-phenylsulfanylpropyl)cyclohexan-1-olate.

Molecular Properties

Compound Namelithium 1-(3-phenylsulfanylpropyl)cyclohexan-1-olate
PubChem CID134889519
Molecular FormulaC15H21LiOS
Molecular Weight256.34 g/mol
Exact Mass256.15
IUPAC Namelithium 1-(3-phenylsulfanylpropyl)cyclohexan-1-olate
SMILES[Li+].[O-]C1(CCCSc2ccccc2)CCCCC1
InChIInChI=1S/C15H21OS.Li/c16-15(10-5-2-6-11-15)12-7-13-17-14-8-3-1-4-9-14;/h1,3-4,8-9H,2,5-7,10-13H2;/q-1;+1
InChIKeyWQIGPGXBNWJCNG-UHFFFAOYSA-N
XLogP0.63
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(Phenylthio)methyl]cyclohexanol
CID 329393
1-((Phenylsulfinyl)methyl)cyclohexanol
CID 380799
1-(Bis(phenylthio)methyl)cycloheptanol
CID 361771
1-(Benzenesulfinyl)-2-oxaspiro[2.5]octane
CID 298574
1-[(E)-2-phenylsulfanylethenyl]cyclohexan-1-ol
CID 11020834
2-Methyl-3-phenylsulfanylheptan-2-ol
CID 11160765
cis-(1R,2R)-1-methyl-2-phenylsulfanylcyclohexan-1-ol
CID 12700273
1-(1-Phenylsulfanylethenyl)cyclohexan-1-ol
CID 15442002
5-Phenylsulfanyl-1-oxaspiro[5.5]undecane
CID 15456622
1-[(1S,2S)-2-methoxy-2-[(2E)-penta-2,4-dienyl]cyclohexyl]sulfanyl-4-methylbenzene
CID 15504179
cis-(1S,2S)-1-methyl-2-phenylsulfanylcyclohexan-1-ol
CID 10353521
[(Cyclohexylmethyl)sulfanyl]benzene
CID 13087926

Frequently Asked Questions

What is the IUPAC name of lithium 1-(3-phenylsulfanylpropyl)cyclohexan-1-olate?
The IUPAC name of lithium 1-(3-phenylsulfanylpropyl)cyclohexan-1-olate (CID 134889519) is lithium 1-(3-phenylsulfanylpropyl)cyclohexan-1-olate.
What is the SMILES notation for lithium 1-(3-phenylsulfanylpropyl)cyclohexan-1-olate?
The canonical SMILES for lithium 1-(3-phenylsulfanylpropyl)cyclohexan-1-olate is [Li+].[O-]C1(CCCSc2ccccc2)CCCCC1.
What is the InChIKey of lithium 1-(3-phenylsulfanylpropyl)cyclohexan-1-olate?
The InChIKey is WQIGPGXBNWJCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21OS.Li/c16-15(10-5-2-6-11-15)12-7-13-17-14-8-3-1-4-9-14;/h1,3-4,8-9H,2,5-7,10-13H2;/q-1;+1.
What are the key properties of lithium 1-(3-phenylsulfanylpropyl)cyclohexan-1-olate?
lithium 1-(3-phenylsulfanylpropyl)cyclohexan-1-olate has a molecular weight of 256.34 g/mol, XLogP of 0.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 1-(3-phenylsulfanylpropyl)cyclohexan-1-olate is sourced from PubChem (CID 134889519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).