4,4-difluorobutane-1-thiol

C4H8F2S — CID 57204439

IUPAC4,4-difluorobutane-1-thiol
SMILESFC(F)CCCS
InChIInChI=1S/C4H8F2S/c5-4(6)2-1-3-7/h4,7H,1-3H2
InChIKeyVNBQCHMIBZXSBY-UHFFFAOYSA-N
MW126.17 g/mol
LogP1.96
Rot. Bonds3

About 4,4-difluorobutane-1-thiol

4,4-difluorobutane-1-thiol (PubChem CID 57204439) has the molecular formula C4H8F2S and a molecular weight of 126.17 g/mol. Its IUPAC name is 4,4-difluorobutane-1-thiol.

Molecular Properties

Compound Name4,4-difluorobutane-1-thiol
PubChem CID57204439
Molecular FormulaC4H8F2S
Molecular Weight126.17 g/mol
Exact Mass126.03
IUPAC Name4,4-difluorobutane-1-thiol
SMILESFC(F)CCCS
InChIInChI=1S/C4H8F2S/c5-4(6)2-1-3-7/h4,7H,1-3H2
InChIKeyVNBQCHMIBZXSBY-UHFFFAOYSA-N
XLogP1.96
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.17
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,3,3-Trifluoropropane-1-thiol
CID 17787411
3,3,4,4,4-Pentafluorobutane-1-thiol
CID 109606
4,4,4-Trifluorobutane-1-thiol
CID 21255083
Trifluoromethyl butyl disulfide
CID 546629
4,4,5,5,5-Pentafluoropentane-1-thiol
CID 11138000
1,1,1,4,4,4-Hexafluorobutane-2,3-dithiol
CID 58489749
Trifluoromethyl S-butyl disulfide
CID 545343
4-Fluorobutane-1-thiol
CID 17787401
5,5,5-Trifluoropentylmercaptan
CID 56604698
6,6,6-Trifluorohexylmercaptan
CID 56604702
3,3-Difluoropropane-1-thiol
CID 56985309
3,3,4,4,4-Pentafluorobutane-2-thiol
CID 57032580

Frequently Asked Questions

What is the IUPAC name of 4,4-difluorobutane-1-thiol?
The IUPAC name of 4,4-difluorobutane-1-thiol (CID 57204439) is 4,4-difluorobutane-1-thiol.
What is the SMILES notation for 4,4-difluorobutane-1-thiol?
The canonical SMILES for 4,4-difluorobutane-1-thiol is FC(F)CCCS.
What is the InChIKey of 4,4-difluorobutane-1-thiol?
The InChIKey is VNBQCHMIBZXSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8F2S/c5-4(6)2-1-3-7/h4,7H,1-3H2.
What are the key properties of 4,4-difluorobutane-1-thiol?
4,4-difluorobutane-1-thiol has a molecular weight of 126.17 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluorobutane-1-thiol is sourced from PubChem (CID 57204439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).