lithium 2-[(1S)-1-(dimethylamino)ethyl]benzenethiolate

C10H14LiNS — CID 139022813

IUPAClithium 2-[(1S)-1-(dimethylamino)ethyl]benzenethiolate
SMILESC[C@@H](c1ccccc1[S-])N(C)C.[Li+]
InChIInChI=1S/C10H15NS.Li/c1-8(11(2)3)9-6-4-5-7-10(9)12;/h4-8,12H,1-3H3;/q;+1/p-1/t8-;/m0./s1
InChIKeyMPSWILLQRSSZQJ-QRPNPIFTSA-M
MW187.24 g/mol
LogP-0.78
Rot. Bonds2

About lithium 2-[(1S)-1-(dimethylamino)ethyl]benzenethiolate

lithium 2-[(1S)-1-(dimethylamino)ethyl]benzenethiolate (PubChem CID 139022813) has the molecular formula C10H14LiNS and a molecular weight of 187.24 g/mol. Its IUPAC name is lithium 2-[(1S)-1-(dimethylamino)ethyl]benzenethiolate.

Molecular Properties

Compound Namelithium 2-[(1S)-1-(dimethylamino)ethyl]benzenethiolate
PubChem CID139022813
Molecular FormulaC10H14LiNS
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Namelithium 2-[(1S)-1-(dimethylamino)ethyl]benzenethiolate
SMILESC[C@@H](c1ccccc1[S-])N(C)C.[Li+]
InChIInChI=1S/C10H15NS.Li/c1-8(11(2)3)9-6-4-5-7-10(9)12;/h4-8,12H,1-3H3;/q;+1/p-1/t8-;/m0./s1
InChIKeyMPSWILLQRSSZQJ-QRPNPIFTSA-M
XLogP-0.78
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 5-0.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium 2-[(1S)-1-(dimethylamino)ethyl]benzenethiolate?
The IUPAC name of lithium 2-[(1S)-1-(dimethylamino)ethyl]benzenethiolate (CID 139022813) is lithium 2-[(1S)-1-(dimethylamino)ethyl]benzenethiolate.
What is the SMILES notation for lithium 2-[(1S)-1-(dimethylamino)ethyl]benzenethiolate?
The canonical SMILES for lithium 2-[(1S)-1-(dimethylamino)ethyl]benzenethiolate is C[C@@H](c1ccccc1[S-])N(C)C.[Li+].
What is the InChIKey of lithium 2-[(1S)-1-(dimethylamino)ethyl]benzenethiolate?
The InChIKey is MPSWILLQRSSZQJ-QRPNPIFTSA-M. The full InChI is InChI=1S/C10H15NS.Li/c1-8(11(2)3)9-6-4-5-7-10(9)12;/h4-8,12H,1-3H3;/q;+1/p-1/t8-;/m0./s1.
What are the key properties of lithium 2-[(1S)-1-(dimethylamino)ethyl]benzenethiolate?
lithium 2-[(1S)-1-(dimethylamino)ethyl]benzenethiolate has a molecular weight of 187.24 g/mol, XLogP of -0.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-[(1S)-1-(dimethylamino)ethyl]benzenethiolate is sourced from PubChem (CID 139022813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).