lithium methylsulfanyl 3-sulfenatopropanoate

C4H7LiO3S2 — CID 58611701

IUPAClithium methylsulfanyl 3-sulfenatopropanoate
SMILESCSOC(=O)CCS[O-].[Li+]
InChIInChI=1S/C4H8O3S2.Li/c1-8-7-4(5)2-3-9-6;/h6H,2-3H2,1H3;/q;+1/p-1
InChIKeyKNSHVVOTTWEHAR-UHFFFAOYSA-M
MW174.17 g/mol
LogP-1.93
Rot. Bonds4

About lithium methylsulfanyl 3-sulfenatopropanoate

lithium methylsulfanyl 3-sulfenatopropanoate (PubChem CID 58611701) has the molecular formula C4H7LiO3S2 and a molecular weight of 174.17 g/mol. Its IUPAC name is lithium methylsulfanyl 3-sulfenatopropanoate.

Molecular Properties

Compound Namelithium methylsulfanyl 3-sulfenatopropanoate
PubChem CID58611701
Molecular FormulaC4H7LiO3S2
Molecular Weight174.17 g/mol
Exact Mass174.00
IUPAC Namelithium methylsulfanyl 3-sulfenatopropanoate
SMILESCSOC(=O)CCS[O-].[Li+]
InChIInChI=1S/C4H8O3S2.Li/c1-8-7-4(5)2-3-9-6;/h6H,2-3H2,1H3;/q;+1/p-1
InChIKeyKNSHVVOTTWEHAR-UHFFFAOYSA-M
XLogP-1.93
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.17
LogP ≤ 5-1.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium methylsulfanyl 3-sulfenatopropanoate?
The IUPAC name of lithium methylsulfanyl 3-sulfenatopropanoate (CID 58611701) is lithium methylsulfanyl 3-sulfenatopropanoate.
What is the SMILES notation for lithium methylsulfanyl 3-sulfenatopropanoate?
The canonical SMILES for lithium methylsulfanyl 3-sulfenatopropanoate is CSOC(=O)CCS[O-].[Li+].
What is the InChIKey of lithium methylsulfanyl 3-sulfenatopropanoate?
The InChIKey is KNSHVVOTTWEHAR-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H8O3S2.Li/c1-8-7-4(5)2-3-9-6;/h6H,2-3H2,1H3;/q;+1/p-1.
What are the key properties of lithium methylsulfanyl 3-sulfenatopropanoate?
lithium methylsulfanyl 3-sulfenatopropanoate has a molecular weight of 174.17 g/mol, XLogP of -1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium methylsulfanyl 3-sulfenatopropanoate is sourced from PubChem (CID 58611701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).