N-phenylphenoxathiin-2-amine

C18H13NOS — CID 166714584

IUPACN-phenylphenoxathiin-2-amine
SMILESc1ccc(Nc2ccc3c(c2)Sc2ccccc2O3)cc1
InChIInChI=1S/C18H13NOS/c1-2-6-13(7-3-1)19-14-10-11-16-18(12-14)21-17-9-5-4-8-15(17)20-16/h1-12,19H
InChIKeySWJJRKVATIDTRW-UHFFFAOYSA-N
MW291.38 g/mol
LogP5.69
Rot. Bonds2

About N-phenylphenoxathiin-2-amine

N-phenylphenoxathiin-2-amine (PubChem CID 166714584) has the molecular formula C18H13NOS and a molecular weight of 291.38 g/mol. Its IUPAC name is N-phenylphenoxathiin-2-amine.

Molecular Properties

Compound NameN-phenylphenoxathiin-2-amine
PubChem CID166714584
Molecular FormulaC18H13NOS
Molecular Weight291.38 g/mol
Exact Mass291.07
IUPAC NameN-phenylphenoxathiin-2-amine
SMILESc1ccc(Nc2ccc3c(c2)Sc2ccccc2O3)cc1
InChIInChI=1S/C18H13NOS/c1-2-6-13(7-3-1)19-14-10-11-16-18(12-14)21-17-9-5-4-8-15(17)20-16/h1-12,19H
InChIKeySWJJRKVATIDTRW-UHFFFAOYSA-N
XLogP5.69
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.38
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-phenylphenoxathiin-2-amine?
The IUPAC name of N-phenylphenoxathiin-2-amine (CID 166714584) is N-phenylphenoxathiin-2-amine.
What is the SMILES notation for N-phenylphenoxathiin-2-amine?
The canonical SMILES for N-phenylphenoxathiin-2-amine is c1ccc(Nc2ccc3c(c2)Sc2ccccc2O3)cc1.
What is the InChIKey of N-phenylphenoxathiin-2-amine?
The InChIKey is SWJJRKVATIDTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NOS/c1-2-6-13(7-3-1)19-14-10-11-16-18(12-14)21-17-9-5-4-8-15(17)20-16/h1-12,19H.
What are the key properties of N-phenylphenoxathiin-2-amine?
N-phenylphenoxathiin-2-amine has a molecular weight of 291.38 g/mol, XLogP of 5.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenylphenoxathiin-2-amine is sourced from PubChem (CID 166714584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).