N-[3,5-dichloro-4-(difluoromethoxy)phenyl]thiolan-3-amine

C11H11Cl2F2NOS — CID 54864790

IUPACN-[3,5-dichloro-4-(difluoromethoxy)phenyl]thiolan-3-amine
SMILESFC(F)Oc1c(Cl)cc(NC2CCSC2)cc1Cl
InChIInChI=1S/C11H11Cl2F2NOS/c12-8-3-7(16-6-1-2-18-5-6)4-9(13)10(8)17-11(14)15/h3-4,6,11,16H,1-2,5H2
InChIKeyBJSVNVIAOSFZCW-UHFFFAOYSA-N
MW314.18 g/mol
LogP4.51
Rot. Bonds4

About N-[3,5-dichloro-4-(difluoromethoxy)phenyl]thiolan-3-amine

N-[3,5-dichloro-4-(difluoromethoxy)phenyl]thiolan-3-amine (PubChem CID 54864790) has the molecular formula C11H11Cl2F2NOS and a molecular weight of 314.18 g/mol. Its IUPAC name is N-[3,5-dichloro-4-(difluoromethoxy)phenyl]thiolan-3-amine.

Molecular Properties

Compound NameN-[3,5-dichloro-4-(difluoromethoxy)phenyl]thiolan-3-amine
PubChem CID54864790
Molecular FormulaC11H11Cl2F2NOS
Molecular Weight314.18 g/mol
Exact Mass312.99
IUPAC NameN-[3,5-dichloro-4-(difluoromethoxy)phenyl]thiolan-3-amine
SMILESFC(F)Oc1c(Cl)cc(NC2CCSC2)cc1Cl
InChIInChI=1S/C11H11Cl2F2NOS/c12-8-3-7(16-6-1-2-18-5-6)4-9(13)10(8)17-11(14)15/h3-4,6,11,16H,1-2,5H2
InChIKeyBJSVNVIAOSFZCW-UHFFFAOYSA-N
XLogP4.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-dichloro-4-(difluoromethoxy)phenyl]thiolan-3-amine?
The IUPAC name of N-[3,5-dichloro-4-(difluoromethoxy)phenyl]thiolan-3-amine (CID 54864790) is N-[3,5-dichloro-4-(difluoromethoxy)phenyl]thiolan-3-amine.
What is the SMILES notation for N-[3,5-dichloro-4-(difluoromethoxy)phenyl]thiolan-3-amine?
The canonical SMILES for N-[3,5-dichloro-4-(difluoromethoxy)phenyl]thiolan-3-amine is FC(F)Oc1c(Cl)cc(NC2CCSC2)cc1Cl.
What is the InChIKey of N-[3,5-dichloro-4-(difluoromethoxy)phenyl]thiolan-3-amine?
The InChIKey is BJSVNVIAOSFZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2F2NOS/c12-8-3-7(16-6-1-2-18-5-6)4-9(13)10(8)17-11(14)15/h3-4,6,11,16H,1-2,5H2.
What are the key properties of N-[3,5-dichloro-4-(difluoromethoxy)phenyl]thiolan-3-amine?
N-[3,5-dichloro-4-(difluoromethoxy)phenyl]thiolan-3-amine has a molecular weight of 314.18 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dichloro-4-(difluoromethoxy)phenyl]thiolan-3-amine is sourced from PubChem (CID 54864790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).