trimethylsulfanium formate

C4H10O2S — CID 159220016

IUPACtrimethylsulfanium formate
SMILESC[S+](C)C.O=C[O-]
InChIInChI=1S/C3H9S.CH2O2/c1-4(2)3;2-1-3/h1-3H3;1H,(H,2,3)/q+1;/p-1
InChIKeyKROHOPPMIQDNOZ-UHFFFAOYSA-M
MW122.19 g/mol
LogP-1.14
Rot. Bonds

About trimethylsulfanium formate

trimethylsulfanium formate (PubChem CID 159220016) has the molecular formula C4H10O2S and a molecular weight of 122.19 g/mol. Its IUPAC name is trimethylsulfanium formate.

Molecular Properties

Compound Nametrimethylsulfanium formate
PubChem CID159220016
Molecular FormulaC4H10O2S
Molecular Weight122.19 g/mol
Exact Mass122.04
IUPAC Nametrimethylsulfanium formate
SMILESC[S+](C)C.O=C[O-]
InChIInChI=1S/C3H9S.CH2O2/c1-4(2)3;2-1-3/h1-3H3;1H,(H,2,3)/q+1;/p-1
InChIKeyKROHOPPMIQDNOZ-UHFFFAOYSA-M
XLogP-1.14
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.19
LogP ≤ 5-1.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 157422387
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CID 141132682

Frequently Asked Questions

What is the IUPAC name of trimethylsulfanium formate?
The IUPAC name of trimethylsulfanium formate (CID 159220016) is trimethylsulfanium formate.
What is the SMILES notation for trimethylsulfanium formate?
The canonical SMILES for trimethylsulfanium formate is C[S+](C)C.O=C[O-].
What is the InChIKey of trimethylsulfanium formate?
The InChIKey is KROHOPPMIQDNOZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H9S.CH2O2/c1-4(2)3;2-1-3/h1-3H3;1H,(H,2,3)/q+1;/p-1.
What are the key properties of trimethylsulfanium formate?
trimethylsulfanium formate has a molecular weight of 122.19 g/mol, XLogP of -1.14, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethylsulfanium formate is sourced from PubChem (CID 159220016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).