4,4,4-trifluorobutane-1-thiol

C4H7F3S — CID 21255083

IUPAC4,4,4-trifluorobutane-1-thiol
SMILESFC(F)(F)CCCS
InChIInChI=1S/C4H7F3S/c5-4(6,7)2-1-3-8/h8H,1-3H2
InChIKeyWBIVIQOXZMOCPK-UHFFFAOYSA-N
MW144.16 g/mol
LogP2.26
Rot. Bonds2

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

4,4,4-trifluorobutane-1-thiol (PubChem CID 21255083) has the molecular formula C4H7F3S and a molecular weight of 144.16 g/mol. Its IUPAC name is 4,4,4-trifluorobutane-1-thiol.

Molecular Properties

Compound Name4,4,4-trifluorobutane-1-thiol
PubChem CID21255083
Molecular FormulaC4H7F3S
Molecular Weight144.16 g/mol
Exact Mass144.02
IUPAC Name4,4,4-trifluorobutane-1-thiol
SMILESFC(F)(F)CCCS
InChIInChI=1S/C4H7F3S/c5-4(6,7)2-1-3-8/h8H,1-3H2
InChIKeyWBIVIQOXZMOCPK-UHFFFAOYSA-N
XLogP2.26
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.16
LogP ≤ 52.26
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

2-(Perfluorobutyl)ethanethiol
CID 109607
3,3,3-Trifluoropropane-1-thiol
CID 17787411
Thiols, C4-10, gamma-omega-perfluoro
CID 109606
1,1,1-Trifluoropropane-2-thiol
CID 15587763
4,4,5,5,5-Pentafluoropentane-1-thiol
CID 11138000
2,2-Difluoroethane-1-thiol
CID 18934465
1,1,1,4,4,4-Hexafluorobutane-2,3-dithiol
CID 58489749
2,3-Difluoropropane-1-thiol
CID 17787405
1,3-Difluoropropane-2-thiol
CID 17787414
4,4,5,5,6,6,6-Heptafluorohexane-1-thiol
CID 20130124
2,2-Difluoropropane-1-thiol
CID 23297515
4,4,4-Trifluorobutanethial
CID 53687813

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluorobutane-1-thiol?
The IUPAC name of 4,4,4-trifluorobutane-1-thiol (CID 21255083) is 4,4,4-trifluorobutane-1-thiol.
What is the SMILES notation for 4,4,4-trifluorobutane-1-thiol?
The canonical SMILES for 4,4,4-trifluorobutane-1-thiol is FC(F)(F)CCCS.
What is the InChIKey of 4,4,4-trifluorobutane-1-thiol?
The InChIKey is WBIVIQOXZMOCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7F3S/c5-4(6,7)2-1-3-8/h8H,1-3H2.
What are the key properties of 4,4,4-trifluorobutane-1-thiol?
4,4,4-trifluorobutane-1-thiol has a molecular weight of 144.16 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluorobutane-1-thiol is sourced from PubChem (CID 21255083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).