2-[(E)-but-2-en-2-yl]-4-(trifluoromethyl)benzenethiol

C11H11F3S — CID 146667902

IUPAC2-[(E)-but-2-en-2-yl]-4-(trifluoromethyl)benzenethiol
SMILESC/C=C(\C)c1cc(C(F)(F)F)ccc1S
InChIInChI=1S/C11H11F3S/c1-3-7(2)9-6-8(11(12,13)14)4-5-10(9)15/h3-6,15H,1-2H3/b7-3+
InChIKeyCMRBDMMYMKRQBU-XVNBXDOJSA-N
MW232.27 g/mol
LogP4.42
Rot. Bonds1

About 2-[(E)-but-2-en-2-yl]-4-(trifluoromethyl)benzenethiol

2-[(E)-but-2-en-2-yl]-4-(trifluoromethyl)benzenethiol (PubChem CID 146667902) has the molecular formula C11H11F3S and a molecular weight of 232.27 g/mol. Its IUPAC name is 2-[(E)-but-2-en-2-yl]-4-(trifluoromethyl)benzenethiol.

Molecular Properties

Compound Name2-[(E)-but-2-en-2-yl]-4-(trifluoromethyl)benzenethiol
PubChem CID146667902
Molecular FormulaC11H11F3S
Molecular Weight232.27 g/mol
Exact Mass232.05
IUPAC Name2-[(E)-but-2-en-2-yl]-4-(trifluoromethyl)benzenethiol
SMILESC/C=C(\C)c1cc(C(F)(F)F)ccc1S
InChIInChI=1S/C11H11F3S/c1-3-7(2)9-6-8(11(12,13)14)4-5-10(9)15/h3-6,15H,1-2H3/b7-3+
InChIKeyCMRBDMMYMKRQBU-XVNBXDOJSA-N
XLogP4.42
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.27
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-but-2-en-2-yl]-4-(trifluoromethyl)benzenethiol?
The IUPAC name of 2-[(E)-but-2-en-2-yl]-4-(trifluoromethyl)benzenethiol (CID 146667902) is 2-[(E)-but-2-en-2-yl]-4-(trifluoromethyl)benzenethiol.
What is the SMILES notation for 2-[(E)-but-2-en-2-yl]-4-(trifluoromethyl)benzenethiol?
The canonical SMILES for 2-[(E)-but-2-en-2-yl]-4-(trifluoromethyl)benzenethiol is C/C=C(\C)c1cc(C(F)(F)F)ccc1S.
What is the InChIKey of 2-[(E)-but-2-en-2-yl]-4-(trifluoromethyl)benzenethiol?
The InChIKey is CMRBDMMYMKRQBU-XVNBXDOJSA-N. The full InChI is InChI=1S/C11H11F3S/c1-3-7(2)9-6-8(11(12,13)14)4-5-10(9)15/h3-6,15H,1-2H3/b7-3+.
What are the key properties of 2-[(E)-but-2-en-2-yl]-4-(trifluoromethyl)benzenethiol?
2-[(E)-but-2-en-2-yl]-4-(trifluoromethyl)benzenethiol has a molecular weight of 232.27 g/mol, XLogP of 4.42, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-but-2-en-2-yl]-4-(trifluoromethyl)benzenethiol is sourced from PubChem (CID 146667902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).