lithium 2-phenylsulfanylethanethiolate

C8H9LiS2 — CID 102509871

IUPAClithium 2-phenylsulfanylethanethiolate
SMILES[Li+].[S-]CCSc1ccccc1
InChIInChI=1S/C8H10S2.Li/c9-6-7-10-8-4-2-1-3-5-8;/h1-5,9H,6-7H2;/q;+1/p-1
InChIKeyMWRMXHRGAKSEJP-UHFFFAOYSA-M
MW176.24 g/mol
LogP-0.67
Rot. Bonds3

About lithium 2-phenylsulfanylethanethiolate

lithium 2-phenylsulfanylethanethiolate (PubChem CID 102509871) has the molecular formula C8H9LiS2 and a molecular weight of 176.24 g/mol. Its IUPAC name is lithium 2-phenylsulfanylethanethiolate.

Molecular Properties

Compound Namelithium 2-phenylsulfanylethanethiolate
PubChem CID102509871
Molecular FormulaC8H9LiS2
Molecular Weight176.24 g/mol
Exact Mass176.03
IUPAC Namelithium 2-phenylsulfanylethanethiolate
SMILES[Li+].[S-]CCSc1ccccc1
InChIInChI=1S/C8H10S2.Li/c9-6-7-10-8-4-2-1-3-5-8;/h1-5,9H,6-7H2;/q;+1/p-1
InChIKeyMWRMXHRGAKSEJP-UHFFFAOYSA-M
XLogP-0.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 5-0.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

2-phenylsulfanylethanesulfonyl chloride
CID 13418706
ethane;2-phenylsulfanylethanethiol
CID 142910826
N,N,N',N'-tetrakis(2-phenylsulfanylethyl)ethane-1,2-diamine
CID 15762909
2-(benzenesulfonyl)ethylsulfanylbenzene
CID 737205
1,5-bis(phenylsulfanyl)pentan-3-one
CID 14244732
3-phenylsulfanylpropylazanium chloride
CID 70560097
2-phenylsulfanyl-N-[2-[2-(2-phenylsulfanylethylamino)ethyldisulfanyl]ethyl]ethanamine
CID 6431756
tris(2-phenylsulfanylethyl) phosphite
CID 154086310
2-[bis(2-phenylsulfanylethyl)phosphoryl]ethylsulfanylbenzene
CID 71359429
2-[2-[2-(2-phenylsulfanylethylsulfanyl)ethoxy]ethylsulfanyl]ethylsulfanylbenzene
CID 100985455
5-phenylsulfanylpentan-1-amine
CID 15227684
4-phenylsulfanylbutylazanium chloride
CID 118514341

Frequently Asked Questions

What is the IUPAC name of lithium 2-phenylsulfanylethanethiolate?
The IUPAC name of lithium 2-phenylsulfanylethanethiolate (CID 102509871) is lithium 2-phenylsulfanylethanethiolate.
What is the SMILES notation for lithium 2-phenylsulfanylethanethiolate?
The canonical SMILES for lithium 2-phenylsulfanylethanethiolate is [Li+].[S-]CCSc1ccccc1.
What is the InChIKey of lithium 2-phenylsulfanylethanethiolate?
The InChIKey is MWRMXHRGAKSEJP-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10S2.Li/c9-6-7-10-8-4-2-1-3-5-8;/h1-5,9H,6-7H2;/q;+1/p-1.
What are the key properties of lithium 2-phenylsulfanylethanethiolate?
lithium 2-phenylsulfanylethanethiolate has a molecular weight of 176.24 g/mol, XLogP of -0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-phenylsulfanylethanethiolate is sourced from PubChem (CID 102509871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).