4-(2,3,4,5,6-pentafluorophenyl)but-3-ene-1-thiol

C10H7F5S — CID 170478812

IUPAC4-(2,3,4,5,6-pentafluorophenyl)but-3-ene-1-thiol
SMILESFc1c(F)c(F)c(C=CCCS)c(F)c1F
InChIInChI=1S/C10H7F5S/c11-6-5(3-1-2-4-16)7(12)9(14)10(15)8(6)13/h1,3,16H,2,4H2
InChIKeyLXVMYPARJXZYIN-UHFFFAOYSA-N
MW254.22 g/mol
LogP3.72
Rot. Bonds3

About 4-(2,3,4,5,6-pentafluorophenyl)but-3-ene-1-thiol

4-(2,3,4,5,6-pentafluorophenyl)but-3-ene-1-thiol (PubChem CID 170478812) has the molecular formula C10H7F5S and a molecular weight of 254.22 g/mol. Its IUPAC name is 4-(2,3,4,5,6-pentafluorophenyl)but-3-ene-1-thiol.

Molecular Properties

Compound Name4-(2,3,4,5,6-pentafluorophenyl)but-3-ene-1-thiol
PubChem CID170478812
Molecular FormulaC10H7F5S
Molecular Weight254.22 g/mol
Exact Mass254.02
IUPAC Name4-(2,3,4,5,6-pentafluorophenyl)but-3-ene-1-thiol
SMILESFc1c(F)c(F)c(C=CCCS)c(F)c1F
InChIInChI=1S/C10H7F5S/c11-6-5(3-1-2-4-16)7(12)9(14)10(15)8(6)13/h1,3,16H,2,4H2
InChIKeyLXVMYPARJXZYIN-UHFFFAOYSA-N
XLogP3.72
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.22
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1,2,3,4,5-pentafluoro-6-pent-1-enylbenzene
CID 141248995
3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-amine
CID 76997048
4-(2,4,5-trifluorophenyl)but-3-ene-1-thiol
CID 170478114
4-(2,3,4,5,6-pentafluorophenyl)but-3-enal
CID 90924056
4-(4-chlorobut-1-enyl)-2,3,5,6-tetrafluorobenzoic acid
CID 170500045
4-(2,6-diethyl-4-methylphenyl)but-3-ene-1-thiol
CID 170478813
4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-ene-1-thiol
CID 170478823
4-[2,4,6-tri(propan-2-yl)phenyl]but-3-ene-1-thiol
CID 170479325
4-(5-amino-2,4-difluorophenyl)but-3-ene-1-thiol
CID 170478364
4-(2-amino-3-fluorophenyl)but-3-ene-1-thiol
CID 170478004
4-(3-fluoro-2-methylphenyl)but-3-ene-1-thiol
CID 170477843
4-(2-chloro-3-fluorophenyl)but-3-ene-1-thiol
CID 170477865

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,4,5,6-pentafluorophenyl)but-3-ene-1-thiol?
The IUPAC name of 4-(2,3,4,5,6-pentafluorophenyl)but-3-ene-1-thiol (CID 170478812) is 4-(2,3,4,5,6-pentafluorophenyl)but-3-ene-1-thiol.
What is the SMILES notation for 4-(2,3,4,5,6-pentafluorophenyl)but-3-ene-1-thiol?
The canonical SMILES for 4-(2,3,4,5,6-pentafluorophenyl)but-3-ene-1-thiol is Fc1c(F)c(F)c(C=CCCS)c(F)c1F.
What is the InChIKey of 4-(2,3,4,5,6-pentafluorophenyl)but-3-ene-1-thiol?
The InChIKey is LXVMYPARJXZYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F5S/c11-6-5(3-1-2-4-16)7(12)9(14)10(15)8(6)13/h1,3,16H,2,4H2.
What are the key properties of 4-(2,3,4,5,6-pentafluorophenyl)but-3-ene-1-thiol?
4-(2,3,4,5,6-pentafluorophenyl)but-3-ene-1-thiol has a molecular weight of 254.22 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,4,5,6-pentafluorophenyl)but-3-ene-1-thiol is sourced from PubChem (CID 170478812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).