N-methylsulfanyl-2-(trifluoromethyl)-1-benzothiophen-4-amine

C10H8F3NS2 — CID 167142294

IUPACN-methylsulfanyl-2-(trifluoromethyl)-1-benzothiophen-4-amine
SMILESCSNc1cccc2sc(C(F)(F)F)cc12
InChIInChI=1S/C10H8F3NS2/c1-15-14-7-3-2-4-8-6(7)5-9(16-8)10(11,12)13/h2-5,14H,1H3
InChIKeyFRWJBSJTYSOTGM-UHFFFAOYSA-N
MW263.31 g/mol
LogP4.61
Rot. Bonds2

About N-methylsulfanyl-2-(trifluoromethyl)-1-benzothiophen-4-amine

N-methylsulfanyl-2-(trifluoromethyl)-1-benzothiophen-4-amine (PubChem CID 167142294) has the molecular formula C10H8F3NS2 and a molecular weight of 263.31 g/mol. Its IUPAC name is N-methylsulfanyl-2-(trifluoromethyl)-1-benzothiophen-4-amine.

Molecular Properties

Compound NameN-methylsulfanyl-2-(trifluoromethyl)-1-benzothiophen-4-amine
PubChem CID167142294
Molecular FormulaC10H8F3NS2
Molecular Weight263.31 g/mol
Exact Mass263.01
IUPAC NameN-methylsulfanyl-2-(trifluoromethyl)-1-benzothiophen-4-amine
SMILESCSNc1cccc2sc(C(F)(F)F)cc12
InChIInChI=1S/C10H8F3NS2/c1-15-14-7-3-2-4-8-6(7)5-9(16-8)10(11,12)13/h2-5,14H,1H3
InChIKeyFRWJBSJTYSOTGM-UHFFFAOYSA-N
XLogP4.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methylsulfanyl-2-(trifluoromethyl)-1-benzothiophen-4-amine?
The IUPAC name of N-methylsulfanyl-2-(trifluoromethyl)-1-benzothiophen-4-amine (CID 167142294) is N-methylsulfanyl-2-(trifluoromethyl)-1-benzothiophen-4-amine.
What is the SMILES notation for N-methylsulfanyl-2-(trifluoromethyl)-1-benzothiophen-4-amine?
The canonical SMILES for N-methylsulfanyl-2-(trifluoromethyl)-1-benzothiophen-4-amine is CSNc1cccc2sc(C(F)(F)F)cc12.
What is the InChIKey of N-methylsulfanyl-2-(trifluoromethyl)-1-benzothiophen-4-amine?
The InChIKey is FRWJBSJTYSOTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NS2/c1-15-14-7-3-2-4-8-6(7)5-9(16-8)10(11,12)13/h2-5,14H,1H3.
What are the key properties of N-methylsulfanyl-2-(trifluoromethyl)-1-benzothiophen-4-amine?
N-methylsulfanyl-2-(trifluoromethyl)-1-benzothiophen-4-amine has a molecular weight of 263.31 g/mol, XLogP of 4.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylsulfanyl-2-(trifluoromethyl)-1-benzothiophen-4-amine is sourced from PubChem (CID 167142294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).