2-chloro-N-[4-(difluoromethylsulfanyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C15H14ClF2NS2 — CID 82686045

IUPAC2-chloro-N-[4-(difluoromethylsulfanyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESFC(F)Sc1ccc(NC2CCCc3sc(Cl)cc32)cc1
InChIInChI=1S/C15H14ClF2NS2/c16-14-8-11-12(2-1-3-13(11)21-14)19-9-4-6-10(7-5-9)20-15(17)18/h4-8,12,15,19H,1-3H2
InChIKeyKDTQJOHIOKUWLF-UHFFFAOYSA-N
MW345.87 g/mol
LogP6.21
Rot. Bonds4

About 2-chloro-N-[4-(difluoromethylsulfanyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-chloro-N-[4-(difluoromethylsulfanyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82686045) has the molecular formula C15H14ClF2NS2 and a molecular weight of 345.87 g/mol. Its IUPAC name is 2-chloro-N-[4-(difluoromethylsulfanyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-chloro-N-[4-(difluoromethylsulfanyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82686045
Molecular FormulaC15H14ClF2NS2
Molecular Weight345.87 g/mol
Exact Mass345.02
IUPAC Name2-chloro-N-[4-(difluoromethylsulfanyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESFC(F)Sc1ccc(NC2CCCc3sc(Cl)cc32)cc1
InChIInChI=1S/C15H14ClF2NS2/c16-14-8-11-12(2-1-3-13(11)21-14)19-9-4-6-10(7-5-9)20-15(17)18/h4-8,12,15,19H,1-3H2
InChIKeyKDTQJOHIOKUWLF-UHFFFAOYSA-N
XLogP6.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.87
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(difluoromethylsulfanyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-chloro-N-[4-(difluoromethylsulfanyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82686045) is 2-chloro-N-[4-(difluoromethylsulfanyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-chloro-N-[4-(difluoromethylsulfanyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-chloro-N-[4-(difluoromethylsulfanyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is FC(F)Sc1ccc(NC2CCCc3sc(Cl)cc32)cc1.
What is the InChIKey of 2-chloro-N-[4-(difluoromethylsulfanyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is KDTQJOHIOKUWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF2NS2/c16-14-8-11-12(2-1-3-13(11)21-14)19-9-4-6-10(7-5-9)20-15(17)18/h4-8,12,15,19H,1-3H2.
What are the key properties of 2-chloro-N-[4-(difluoromethylsulfanyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-chloro-N-[4-(difluoromethylsulfanyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 345.87 g/mol, XLogP of 6.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-(difluoromethylsulfanyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82686045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).