1,3-difluoro-2-(fluoromethyl)propane-2-thiol

C4H7F3S — CID 123198106

IUPAC1,3-difluoro-2-(fluoromethyl)propane-2-thiol
SMILESFCC(S)(CF)CF
InChIInChI=1S/C4H7F3S/c5-1-4(8,2-6)3-7/h8H,1-3H2
InChIKeyKVBCDMBSPCZDQU-UHFFFAOYSA-N
MW144.16 g/mol
LogP1.56
Rot. Bonds3

About 1,3-difluoro-2-(fluoromethyl)propane-2-thiol

1,3-difluoro-2-(fluoromethyl)propane-2-thiol (PubChem CID 123198106) has the molecular formula C4H7F3S and a molecular weight of 144.16 g/mol. Its IUPAC name is 1,3-difluoro-2-(fluoromethyl)propane-2-thiol.

Molecular Properties

Compound Name1,3-difluoro-2-(fluoromethyl)propane-2-thiol
PubChem CID123198106
Molecular FormulaC4H7F3S
Molecular Weight144.16 g/mol
Exact Mass144.02
IUPAC Name1,3-difluoro-2-(fluoromethyl)propane-2-thiol
SMILESFCC(S)(CF)CF
InChIInChI=1S/C4H7F3S/c5-1-4(8,2-6)3-7/h8H,1-3H2
InChIKeyKVBCDMBSPCZDQU-UHFFFAOYSA-N
XLogP1.56
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.16
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2-(fluoromethyl)propane-2-thiol?
The IUPAC name of 1,3-difluoro-2-(fluoromethyl)propane-2-thiol (CID 123198106) is 1,3-difluoro-2-(fluoromethyl)propane-2-thiol.
What is the SMILES notation for 1,3-difluoro-2-(fluoromethyl)propane-2-thiol?
The canonical SMILES for 1,3-difluoro-2-(fluoromethyl)propane-2-thiol is FCC(S)(CF)CF.
What is the InChIKey of 1,3-difluoro-2-(fluoromethyl)propane-2-thiol?
The InChIKey is KVBCDMBSPCZDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7F3S/c5-1-4(8,2-6)3-7/h8H,1-3H2.
What are the key properties of 1,3-difluoro-2-(fluoromethyl)propane-2-thiol?
1,3-difluoro-2-(fluoromethyl)propane-2-thiol has a molecular weight of 144.16 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2-(fluoromethyl)propane-2-thiol is sourced from PubChem (CID 123198106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).