ethane;[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanethiol

C13H14F3NS2 — CID 142133433

IUPACethane;[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanethiol
SMILESCC.FC(F)(F)c1ccc(-c2ncc(CS)s2)cc1
InChIInChI=1S/C11H8F3NS2.C2H6/c12-11(13,14)8-3-1-7(2-4-8)10-15-5-9(6-16)17-10;1-2/h1-5,16H,6H2;1-2H3
InChIKeyRCIHXKPXEFCSHU-UHFFFAOYSA-N
MW305.39 g/mol
LogP5.28
Rot. Bonds2

About ethane;[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanethiol

ethane;[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanethiol (PubChem CID 142133433) has the molecular formula C13H14F3NS2 and a molecular weight of 305.39 g/mol. Its IUPAC name is ethane;[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanethiol.

Molecular Properties

Compound Nameethane;[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanethiol
PubChem CID142133433
Molecular FormulaC13H14F3NS2
Molecular Weight305.39 g/mol
Exact Mass305.05
IUPAC Nameethane;[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanethiol
SMILESCC.FC(F)(F)c1ccc(-c2ncc(CS)s2)cc1
InChIInChI=1S/C11H8F3NS2.C2H6/c12-11(13,14)8-3-1-7(2-4-8)10-15-5-9(6-16)17-10;1-2/h1-5,16H,6H2;1-2H3
InChIKeyRCIHXKPXEFCSHU-UHFFFAOYSA-N
XLogP5.28
TPSA12.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.39
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 ethane;[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanethiol?
The IUPAC name of ethane;[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanethiol (CID 142133433) is ethane;[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanethiol.
What is the SMILES notation for ethane;[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanethiol?
The canonical SMILES for ethane;[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanethiol is CC.FC(F)(F)c1ccc(-c2ncc(CS)s2)cc1.
What is the InChIKey of ethane;[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanethiol?
The InChIKey is RCIHXKPXEFCSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NS2.C2H6/c12-11(13,14)8-3-1-7(2-4-8)10-15-5-9(6-16)17-10;1-2/h1-5,16H,6H2;1-2H3.
What are the key properties of ethane;[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanethiol?
ethane;[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanethiol has a molecular weight of 305.39 g/mol, XLogP of 5.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanethiol is sourced from PubChem (CID 142133433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).