[chloro(difluoro)methyl]sulfanyl-methylcarbamic acid;hydrofluoride

C3H5ClF3NO2S — CID 88838652

IUPAC[chloro(difluoro)methyl]sulfanyl-methylcarbamic acid;hydrofluoride
SMILESCN(SC(F)(F)Cl)C(=O)O.F
InChIInChI=1S/C3H4ClF2NO2S.FH/c1-7(2(8)9)10-3(4,5)6;/h1H3,(H,8,9);1H
InChIKeyCQDBGGSWYPDKOZ-UHFFFAOYSA-N
MW211.59 g/mol
LogP2.19
Rot. Bonds2

About [chloro(difluoro)methyl]sulfanyl-methylcarbamic acid;hydrofluoride

[chloro(difluoro)methyl]sulfanyl-methylcarbamic acid;hydrofluoride (PubChem CID 88838652) has the molecular formula C3H5ClF3NO2S and a molecular weight of 211.59 g/mol. Its IUPAC name is [chloro(difluoro)methyl]sulfanyl-methylcarbamic acid;hydrofluoride.

Molecular Properties

Compound Name[chloro(difluoro)methyl]sulfanyl-methylcarbamic acid;hydrofluoride
PubChem CID88838652
Molecular FormulaC3H5ClF3NO2S
Molecular Weight211.59 g/mol
Exact Mass210.97
IUPAC Name[chloro(difluoro)methyl]sulfanyl-methylcarbamic acid;hydrofluoride
SMILESCN(SC(F)(F)Cl)C(=O)O.F
InChIInChI=1S/C3H4ClF2NO2S.FH/c1-7(2(8)9)10-3(4,5)6;/h1H3,(H,8,9);1H
InChIKeyCQDBGGSWYPDKOZ-UHFFFAOYSA-N
XLogP2.19
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.59
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [chloro(difluoro)methyl]sulfanyl-methylcarbamic acid;hydrofluoride?
The IUPAC name of [chloro(difluoro)methyl]sulfanyl-methylcarbamic acid;hydrofluoride (CID 88838652) is [chloro(difluoro)methyl]sulfanyl-methylcarbamic acid;hydrofluoride.
What is the SMILES notation for [chloro(difluoro)methyl]sulfanyl-methylcarbamic acid;hydrofluoride?
The canonical SMILES for [chloro(difluoro)methyl]sulfanyl-methylcarbamic acid;hydrofluoride is CN(SC(F)(F)Cl)C(=O)O.F.
What is the InChIKey of [chloro(difluoro)methyl]sulfanyl-methylcarbamic acid;hydrofluoride?
The InChIKey is CQDBGGSWYPDKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4ClF2NO2S.FH/c1-7(2(8)9)10-3(4,5)6;/h1H3,(H,8,9);1H.
What are the key properties of [chloro(difluoro)methyl]sulfanyl-methylcarbamic acid;hydrofluoride?
[chloro(difluoro)methyl]sulfanyl-methylcarbamic acid;hydrofluoride has a molecular weight of 211.59 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [chloro(difluoro)methyl]sulfanyl-methylcarbamic acid;hydrofluoride is sourced from PubChem (CID 88838652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).