lithium (1E)-buta-1,3-diene-1-thiolate

C4H5LiS — CID 101484179

IUPAClithium (1E)-buta-1,3-diene-1-thiolate
SMILESC=C/C=C/[S-].[Li+]
InChIInChI=1S/C4H6S.Li/c1-2-3-4-5;/h2-5H,1H2;/q;+1/p-1/b4-3+;
InChIKeyPOVGUUOLZHQPRZ-BJILWQEISA-M
MW92.09 g/mol
LogP-1.76
Rot. Bonds1

About lithium (1E)-buta-1,3-diene-1-thiolate

lithium (1E)-buta-1,3-diene-1-thiolate (PubChem CID 101484179) has the molecular formula C4H5LiS and a molecular weight of 92.09 g/mol. Its IUPAC name is lithium (1E)-buta-1,3-diene-1-thiolate.

Molecular Properties

Compound Namelithium (1E)-buta-1,3-diene-1-thiolate
PubChem CID101484179
Molecular FormulaC4H5LiS
Molecular Weight92.09 g/mol
Exact Mass92.03
IUPAC Namelithium (1E)-buta-1,3-diene-1-thiolate
SMILESC=C/C=C/[S-].[Li+]
InChIInChI=1S/C4H6S.Li/c1-2-3-4-5;/h2-5H,1H2;/q;+1/p-1/b4-3+;
InChIKeyPOVGUUOLZHQPRZ-BJILWQEISA-M
XLogP-1.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50092.09
LogP ≤ 5-1.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3E,5E,7E,9E,11E,13E,15E)-octadeca-1,3,5,7,9,11,13,15,17-nonaene
CID 15379303
[(1E)-buta-1,3-dienyl]azanium
CID 102151090
ethane;ethene;(3E)-hexa-1,3,5-triene
CID 91058254
CID 134898449
CID 134898449
(3E)-penta-1,3-diene
CID 71777643
(1E)-1-chlorobuta-1,3-diene
CID 5462923
(E)-ethene-1,2-dithiolate
CID 23374661
buta-1,3-diene
CID 7845
lithium;copper;prop-1-ene
CID 173194111
lithium;buta-1,3-diene;hydride;titanium
CID 173312830
sodium (3Z)-hexa-1,3,5-triene-2-thiolate
CID 145184623
N-[(1E)-buta-1,3-dienyl]formamide
CID 19067293

Frequently Asked Questions

What is the IUPAC name of lithium (1E)-buta-1,3-diene-1-thiolate?
The IUPAC name of lithium (1E)-buta-1,3-diene-1-thiolate (CID 101484179) is lithium (1E)-buta-1,3-diene-1-thiolate.
What is the SMILES notation for lithium (1E)-buta-1,3-diene-1-thiolate?
The canonical SMILES for lithium (1E)-buta-1,3-diene-1-thiolate is C=C/C=C/[S-].[Li+].
What is the InChIKey of lithium (1E)-buta-1,3-diene-1-thiolate?
The InChIKey is POVGUUOLZHQPRZ-BJILWQEISA-M. The full InChI is InChI=1S/C4H6S.Li/c1-2-3-4-5;/h2-5H,1H2;/q;+1/p-1/b4-3+;.
What are the key properties of lithium (1E)-buta-1,3-diene-1-thiolate?
lithium (1E)-buta-1,3-diene-1-thiolate has a molecular weight of 92.09 g/mol, XLogP of -1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (1E)-buta-1,3-diene-1-thiolate is sourced from PubChem (CID 101484179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).