3-[2-chloro-4-(trifluoromethoxy)phenyl]prop-2-ene-1-thiol

C10H8ClF3OS — CID 169456006

IUPAC3-[2-chloro-4-(trifluoromethoxy)phenyl]prop-2-ene-1-thiol
SMILESFC(F)(F)Oc1ccc(C=CCS)c(Cl)c1
InChIInChI=1S/C10H8ClF3OS/c11-9-6-8(15-10(12,13)14)4-3-7(9)2-1-5-16/h1-4,6,16H,5H2
InChIKeyFBELTVNQYIWSOO-UHFFFAOYSA-N
MW268.69 g/mol
LogP4.18
Rot. Bonds3

About 3-[2-chloro-4-(trifluoromethoxy)phenyl]prop-2-ene-1-thiol

3-[2-chloro-4-(trifluoromethoxy)phenyl]prop-2-ene-1-thiol (PubChem CID 169456006) has the molecular formula C10H8ClF3OS and a molecular weight of 268.69 g/mol. Its IUPAC name is 3-[2-chloro-4-(trifluoromethoxy)phenyl]prop-2-ene-1-thiol.

Molecular Properties

Compound Name3-[2-chloro-4-(trifluoromethoxy)phenyl]prop-2-ene-1-thiol
PubChem CID169456006
Molecular FormulaC10H8ClF3OS
Molecular Weight268.69 g/mol
Exact Mass267.99
IUPAC Name3-[2-chloro-4-(trifluoromethoxy)phenyl]prop-2-ene-1-thiol
SMILESFC(F)(F)Oc1ccc(C=CCS)c(Cl)c1
InChIInChI=1S/C10H8ClF3OS/c11-9-6-8(15-10(12,13)14)4-3-7(9)2-1-5-16/h1-4,6,16H,5H2
InChIKeyFBELTVNQYIWSOO-UHFFFAOYSA-N
XLogP4.18
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.69
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-[2-chloro-4-(trifluoromethoxy)phenyl]prop-2-ene-1-thiol?
The IUPAC name of 3-[2-chloro-4-(trifluoromethoxy)phenyl]prop-2-ene-1-thiol (CID 169456006) is 3-[2-chloro-4-(trifluoromethoxy)phenyl]prop-2-ene-1-thiol.
What is the SMILES notation for 3-[2-chloro-4-(trifluoromethoxy)phenyl]prop-2-ene-1-thiol?
The canonical SMILES for 3-[2-chloro-4-(trifluoromethoxy)phenyl]prop-2-ene-1-thiol is FC(F)(F)Oc1ccc(C=CCS)c(Cl)c1.
What is the InChIKey of 3-[2-chloro-4-(trifluoromethoxy)phenyl]prop-2-ene-1-thiol?
The InChIKey is FBELTVNQYIWSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF3OS/c11-9-6-8(15-10(12,13)14)4-3-7(9)2-1-5-16/h1-4,6,16H,5H2.
What are the key properties of 3-[2-chloro-4-(trifluoromethoxy)phenyl]prop-2-ene-1-thiol?
3-[2-chloro-4-(trifluoromethoxy)phenyl]prop-2-ene-1-thiol has a molecular weight of 268.69 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-(trifluoromethoxy)phenyl]prop-2-ene-1-thiol is sourced from PubChem (CID 169456006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).