S-(trifluoromethyl) 1-phenylcyclohexa-2,4-diene-1-carbothioate

C14H11F3OS — CID 174812578

IUPACS-(trifluoromethyl) 1-phenylcyclohexa-2,4-diene-1-carbothioate
SMILESO=C(SC(F)(F)F)C1(c2ccccc2)C=CC=CC1
InChIInChI=1S/C14H11F3OS/c15-14(16,17)19-12(18)13(9-5-2-6-10-13)11-7-3-1-4-8-11/h1-9H,10H2
InChIKeySLHHWJIEJBMVBK-UHFFFAOYSA-N
MW284.30 g/mol
LogP4.22
Rot. Bonds2

About S-(trifluoromethyl) 1-phenylcyclohexa-2,4-diene-1-carbothioate

S-(trifluoromethyl) 1-phenylcyclohexa-2,4-diene-1-carbothioate (PubChem CID 174812578) has the molecular formula C14H11F3OS and a molecular weight of 284.30 g/mol. Its IUPAC name is S-(trifluoromethyl) 1-phenylcyclohexa-2,4-diene-1-carbothioate.

Molecular Properties

Compound NameS-(trifluoromethyl) 1-phenylcyclohexa-2,4-diene-1-carbothioate
PubChem CID174812578
Molecular FormulaC14H11F3OS
Molecular Weight284.30 g/mol
Exact Mass284.05
IUPAC NameS-(trifluoromethyl) 1-phenylcyclohexa-2,4-diene-1-carbothioate
SMILESO=C(SC(F)(F)F)C1(c2ccccc2)C=CC=CC1
InChIInChI=1S/C14H11F3OS/c15-14(16,17)19-12(18)13(9-5-2-6-10-13)11-7-3-1-4-8-11/h1-9H,10H2
InChIKeySLHHWJIEJBMVBK-UHFFFAOYSA-N
XLogP4.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.30
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(trifluoromethyl) 1-phenylcyclohexa-2,4-diene-1-carbothioate?
The IUPAC name of S-(trifluoromethyl) 1-phenylcyclohexa-2,4-diene-1-carbothioate (CID 174812578) is S-(trifluoromethyl) 1-phenylcyclohexa-2,4-diene-1-carbothioate.
What is the SMILES notation for S-(trifluoromethyl) 1-phenylcyclohexa-2,4-diene-1-carbothioate?
The canonical SMILES for S-(trifluoromethyl) 1-phenylcyclohexa-2,4-diene-1-carbothioate is O=C(SC(F)(F)F)C1(c2ccccc2)C=CC=CC1.
What is the InChIKey of S-(trifluoromethyl) 1-phenylcyclohexa-2,4-diene-1-carbothioate?
The InChIKey is SLHHWJIEJBMVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3OS/c15-14(16,17)19-12(18)13(9-5-2-6-10-13)11-7-3-1-4-8-11/h1-9H,10H2.
What are the key properties of S-(trifluoromethyl) 1-phenylcyclohexa-2,4-diene-1-carbothioate?
S-(trifluoromethyl) 1-phenylcyclohexa-2,4-diene-1-carbothioate has a molecular weight of 284.30 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(trifluoromethyl) 1-phenylcyclohexa-2,4-diene-1-carbothioate is sourced from PubChem (CID 174812578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).