1,1-difluoroethanethiol

C2H3F2S+ — CID 135993221

IUPAC1,1-difluoroethanethiol
SMILES[CH2+]C(F)(F)S
InChIInChI=1S/C2H2F2S/c1-2(3,4)5/h1H2/p+1
InChIKeyNDYPBXXSEJNGBT-UHFFFAOYSA-O
MW97.11 g/mol
LogP1.34
Rot. Bonds

About 1,1-difluoroethanethiol

1,1-difluoroethanethiol (PubChem CID 135993221) has the molecular formula C2H3F2S+ and a molecular weight of 97.11 g/mol. Its IUPAC name is 1,1-difluoroethanethiol.

Molecular Properties

Compound Name1,1-difluoroethanethiol
PubChem CID135993221
Molecular FormulaC2H3F2S+
Molecular Weight97.11 g/mol
Exact Mass96.99
IUPAC Name1,1-difluoroethanethiol
SMILES[CH2+]C(F)(F)S
InChIInChI=1S/C2H2F2S/c1-2(3,4)5/h1H2/p+1
InChIKeyNDYPBXXSEJNGBT-UHFFFAOYSA-O
XLogP1.34
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50097.11
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoroethanethiol?
The IUPAC name of 1,1-difluoroethanethiol (CID 135993221) is 1,1-difluoroethanethiol.
What is the SMILES notation for 1,1-difluoroethanethiol?
The canonical SMILES for 1,1-difluoroethanethiol is [CH2+]C(F)(F)S.
What is the InChIKey of 1,1-difluoroethanethiol?
The InChIKey is NDYPBXXSEJNGBT-UHFFFAOYSA-O. The full InChI is InChI=1S/C2H2F2S/c1-2(3,4)5/h1H2/p+1.
What are the key properties of 1,1-difluoroethanethiol?
1,1-difluoroethanethiol has a molecular weight of 97.11 g/mol, XLogP of 1.34, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoroethanethiol is sourced from PubChem (CID 135993221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).