2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-3,3,3-trifluoropropanethioamide

C14H17ClF3NOS — CID 103369114

IUPAC2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-3,3,3-trifluoropropanethioamide
SMILESCc1cc(Cl)c(C(C)C)cc1OCC(C(N)=S)C(F)(F)F
InChIInChI=1S/C14H17ClF3NOS/c1-7(2)9-5-12(8(3)4-11(9)15)20-6-10(13(19)21)14(16,17)18/h4-5,7,10H,6H2,1-3H3,(H2,19,21)
InChIKeyOFIXIBOCUHAHAJ-UHFFFAOYSA-N
MW339.81 g/mol
LogP4.62
Rot. Bonds5

About 2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-3,3,3-trifluoropropanethioamide

2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-3,3,3-trifluoropropanethioamide (PubChem CID 103369114) has the molecular formula C14H17ClF3NOS and a molecular weight of 339.81 g/mol. Its IUPAC name is 2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-3,3,3-trifluoropropanethioamide.

Molecular Properties

Compound Name2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-3,3,3-trifluoropropanethioamide
PubChem CID103369114
Molecular FormulaC14H17ClF3NOS
Molecular Weight339.81 g/mol
Exact Mass339.07
IUPAC Name2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-3,3,3-trifluoropropanethioamide
SMILESCc1cc(Cl)c(C(C)C)cc1OCC(C(N)=S)C(F)(F)F
InChIInChI=1S/C14H17ClF3NOS/c1-7(2)9-5-12(8(3)4-11(9)15)20-6-10(13(19)21)14(16,17)18/h4-5,7,10H,6H2,1-3H3,(H2,19,21)
InChIKeyOFIXIBOCUHAHAJ-UHFFFAOYSA-N
XLogP4.62
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.81
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-3,3,3-trifluoropropanethioamide?
The IUPAC name of 2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-3,3,3-trifluoropropanethioamide (CID 103369114) is 2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-3,3,3-trifluoropropanethioamide.
What is the SMILES notation for 2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-3,3,3-trifluoropropanethioamide?
The canonical SMILES for 2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-3,3,3-trifluoropropanethioamide is Cc1cc(Cl)c(C(C)C)cc1OCC(C(N)=S)C(F)(F)F.
What is the InChIKey of 2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-3,3,3-trifluoropropanethioamide?
The InChIKey is OFIXIBOCUHAHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClF3NOS/c1-7(2)9-5-12(8(3)4-11(9)15)20-6-10(13(19)21)14(16,17)18/h4-5,7,10H,6H2,1-3H3,(H2,19,21).
What are the key properties of 2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-3,3,3-trifluoropropanethioamide?
2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-3,3,3-trifluoropropanethioamide has a molecular weight of 339.81 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-3,3,3-trifluoropropanethioamide is sourced from PubChem (CID 103369114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).