1-(fluoromethylsulfanyl)-2-(sulfinatoamino)ethane

C3H7FNO2S2- — CID 91512829

IUPAC1-(fluoromethylsulfanyl)-2-(sulfinatoamino)ethane
SMILESO=S([O-])NCCSCF
InChIInChI=1S/C3H8FNO2S2/c4-3-8-2-1-5-9(6)7/h5H,1-3H2,(H,6,7)/p-1
InChIKeyODTRACAWRWOSPM-UHFFFAOYSA-M
MW172.23 g/mol
LogP0.03
Rot. Bonds5

About 1-(fluoromethylsulfanyl)-2-(sulfinatoamino)ethane

1-(fluoromethylsulfanyl)-2-(sulfinatoamino)ethane (PubChem CID 91512829) has the molecular formula C3H7FNO2S2- and a molecular weight of 172.23 g/mol. Its IUPAC name is 1-(fluoromethylsulfanyl)-2-(sulfinatoamino)ethane.

Molecular Properties

Compound Name1-(fluoromethylsulfanyl)-2-(sulfinatoamino)ethane
PubChem CID91512829
Molecular FormulaC3H7FNO2S2-
Molecular Weight172.23 g/mol
Exact Mass171.99
IUPAC Name1-(fluoromethylsulfanyl)-2-(sulfinatoamino)ethane
SMILESO=S([O-])NCCSCF
InChIInChI=1S/C3H8FNO2S2/c4-3-8-2-1-5-9(6)7/h5H,1-3H2,(H,6,7)/p-1
InChIKeyODTRACAWRWOSPM-UHFFFAOYSA-M
XLogP0.03
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(fluoromethylsulfanyl)-2-(sulfinatoamino)ethane?
The IUPAC name of 1-(fluoromethylsulfanyl)-2-(sulfinatoamino)ethane (CID 91512829) is 1-(fluoromethylsulfanyl)-2-(sulfinatoamino)ethane.
What is the SMILES notation for 1-(fluoromethylsulfanyl)-2-(sulfinatoamino)ethane?
The canonical SMILES for 1-(fluoromethylsulfanyl)-2-(sulfinatoamino)ethane is O=S([O-])NCCSCF.
What is the InChIKey of 1-(fluoromethylsulfanyl)-2-(sulfinatoamino)ethane?
The InChIKey is ODTRACAWRWOSPM-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H8FNO2S2/c4-3-8-2-1-5-9(6)7/h5H,1-3H2,(H,6,7)/p-1.
What are the key properties of 1-(fluoromethylsulfanyl)-2-(sulfinatoamino)ethane?
1-(fluoromethylsulfanyl)-2-(sulfinatoamino)ethane has a molecular weight of 172.23 g/mol, XLogP of 0.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(fluoromethylsulfanyl)-2-(sulfinatoamino)ethane is sourced from PubChem (CID 91512829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).