O-(2,3,4,5,6-pentafluorophenyl) 2-methylbenzenecarbothioate

C14H7F5OS — CID 87664200

IUPACO-(2,3,4,5,6-pentafluorophenyl) 2-methylbenzenecarbothioate
SMILESCc1ccccc1C(=S)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H7F5OS/c1-6-4-2-3-5-7(6)14(21)20-13-11(18)9(16)8(15)10(17)12(13)19/h2-5H,1H3
InChIKeyTUQCKKSNLPROCM-UHFFFAOYSA-N
MW318.27 g/mol
LogP4.45
Rot. Bonds2

About O-(2,3,4,5,6-pentafluorophenyl) 2-methylbenzenecarbothioate

O-(2,3,4,5,6-pentafluorophenyl) 2-methylbenzenecarbothioate (PubChem CID 87664200) has the molecular formula C14H7F5OS and a molecular weight of 318.27 g/mol. Its IUPAC name is O-(2,3,4,5,6-pentafluorophenyl) 2-methylbenzenecarbothioate.

Molecular Properties

Compound NameO-(2,3,4,5,6-pentafluorophenyl) 2-methylbenzenecarbothioate
PubChem CID87664200
Molecular FormulaC14H7F5OS
Molecular Weight318.27 g/mol
Exact Mass318.01
IUPAC NameO-(2,3,4,5,6-pentafluorophenyl) 2-methylbenzenecarbothioate
SMILESCc1ccccc1C(=S)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H7F5OS/c1-6-4-2-3-5-7(6)14(21)20-13-11(18)9(16)8(15)10(17)12(13)19/h2-5H,1H3
InChIKeyTUQCKKSNLPROCM-UHFFFAOYSA-N
XLogP4.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.27
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-(2,3,4,5,6-pentafluorophenyl) 2-methylbenzenecarbothioate?
The IUPAC name of O-(2,3,4,5,6-pentafluorophenyl) 2-methylbenzenecarbothioate (CID 87664200) is O-(2,3,4,5,6-pentafluorophenyl) 2-methylbenzenecarbothioate.
What is the SMILES notation for O-(2,3,4,5,6-pentafluorophenyl) 2-methylbenzenecarbothioate?
The canonical SMILES for O-(2,3,4,5,6-pentafluorophenyl) 2-methylbenzenecarbothioate is Cc1ccccc1C(=S)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of O-(2,3,4,5,6-pentafluorophenyl) 2-methylbenzenecarbothioate?
The InChIKey is TUQCKKSNLPROCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F5OS/c1-6-4-2-3-5-7(6)14(21)20-13-11(18)9(16)8(15)10(17)12(13)19/h2-5H,1H3.
What are the key properties of O-(2,3,4,5,6-pentafluorophenyl) 2-methylbenzenecarbothioate?
O-(2,3,4,5,6-pentafluorophenyl) 2-methylbenzenecarbothioate has a molecular weight of 318.27 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2,3,4,5,6-pentafluorophenyl) 2-methylbenzenecarbothioate is sourced from PubChem (CID 87664200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).