1,2,4-trifluorobutane-1-thiol

C4H7F3S — CID 139415886

IUPAC1,2,4-trifluorobutane-1-thiol
SMILESFCCC(F)C(F)S
InChIInChI=1S/C4H7F3S/c5-2-1-3(6)4(7)8/h3-4,8H,1-2H2
InChIKeyZBTQSSZQIAFGTM-UHFFFAOYSA-N
MW144.16 g/mol
LogP1.91
Rot. Bonds3

About 1,2,4-trifluorobutane-1-thiol

1,2,4-trifluorobutane-1-thiol (PubChem CID 139415886) has the molecular formula C4H7F3S and a molecular weight of 144.16 g/mol. Its IUPAC name is 1,2,4-trifluorobutane-1-thiol.

Molecular Properties

Compound Name1,2,4-trifluorobutane-1-thiol
PubChem CID139415886
Molecular FormulaC4H7F3S
Molecular Weight144.16 g/mol
Exact Mass144.02
IUPAC Name1,2,4-trifluorobutane-1-thiol
SMILESFCCC(F)C(F)S
InChIInChI=1S/C4H7F3S/c5-2-1-3(6)4(7)8/h3-4,8H,1-2H2
InChIKeyZBTQSSZQIAFGTM-UHFFFAOYSA-N
XLogP1.91
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 ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,2,4-trifluorobutane-1-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2-difluoroethanethiol
CID 56985558
bis(1,3-difluoropropyl) carbonate
CID 87131982
ethyl 2,3,5-trifluoropentanoate
CID 174529809
1,3,4,5,6,7,8,9,10,12-decafluorododec-1-ene
CID 173057318
1-bromo-2,4-difluorobutane
CID 84654528
2,4,5,6,8-pentafluorooctan-3-one
CID 175417573
1,2,3,4,5,6,8-heptafluorooctane-1-sulfonic acid
CID 87182098
potassium 2,3,4,6-tetrafluorohexane-1-sulfonate
CID 134207453
2,4-difluorobutanenitrile
CID 175233038
2,3,4-trifluorobutane-1-thiol
CID 175124065
2,5-difluoro-1-iodopentane
CID 175232085
2-chloro-1,4-difluorobutan-1-ol
CID 175305281

Frequently Asked Questions

What is the IUPAC name of 1,2,4-trifluorobutane-1-thiol?
The IUPAC name of 1,2,4-trifluorobutane-1-thiol (CID 139415886) is 1,2,4-trifluorobutane-1-thiol.
What is the SMILES notation for 1,2,4-trifluorobutane-1-thiol?
The canonical SMILES for 1,2,4-trifluorobutane-1-thiol is FCCC(F)C(F)S.
What is the InChIKey of 1,2,4-trifluorobutane-1-thiol?
The InChIKey is ZBTQSSZQIAFGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7F3S/c5-2-1-3(6)4(7)8/h3-4,8H,1-2H2.
What are the key properties of 1,2,4-trifluorobutane-1-thiol?
1,2,4-trifluorobutane-1-thiol has a molecular weight of 144.16 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-trifluorobutane-1-thiol is sourced from PubChem (CID 139415886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).