N-(2,4,5-trichlorophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine

C15H18Cl3NOS — CID 79901635

IUPACN-(2,4,5-trichlorophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
SMILESClc1cc(Cl)c(NC2CCOC3(CCSCC3)C2)cc1Cl
InChIInChI=1S/C15H18Cl3NOS/c16-11-7-13(18)14(8-12(11)17)19-10-1-4-20-15(9-10)2-5-21-6-3-15/h7-8,10,19H,1-6,9H2
InChIKeyUCZBSSNPOZNTMT-UHFFFAOYSA-N
MW366.74 g/mol
LogP5.50
Rot. Bonds2

About N-(2,4,5-trichlorophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine

N-(2,4,5-trichlorophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine (PubChem CID 79901635) has the molecular formula C15H18Cl3NOS and a molecular weight of 366.74 g/mol. Its IUPAC name is N-(2,4,5-trichlorophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine.

Molecular Properties

Compound NameN-(2,4,5-trichlorophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
PubChem CID79901635
Molecular FormulaC15H18Cl3NOS
Molecular Weight366.74 g/mol
Exact Mass365.02
IUPAC NameN-(2,4,5-trichlorophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
SMILESClc1cc(Cl)c(NC2CCOC3(CCSCC3)C2)cc1Cl
InChIInChI=1S/C15H18Cl3NOS/c16-11-7-13(18)14(8-12(11)17)19-10-1-4-20-15(9-10)2-5-21-6-3-15/h7-8,10,19H,1-6,9H2
InChIKeyUCZBSSNPOZNTMT-UHFFFAOYSA-N
XLogP5.50
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.74
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloro-5-fluorophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 107528319
N-(4-chloro-2-fluorophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 79895581
N-(4-bromo-2,3-dichlorophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 107789020
N-(2,4-dibromophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 79894936
N-(4-bromo-2,6-dimethylphenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 79902156
N-(3-methylphenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 79897685
N-(2,4-difluorophenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79898248
4-chloro-2-methyl-5-[[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]amino]pyridazin-3-one
CID 97324840
4-chloro-2-methyl-5-[[(5S,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]amino]pyridazin-3-one
CID 97324839
N-(2-tert-butylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79900190
N-(2-fluoro-5-methylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79897505
N-(4-fluoro-2-iodophenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79903933

Frequently Asked Questions

What is the IUPAC name of N-(2,4,5-trichlorophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine?
The IUPAC name of N-(2,4,5-trichlorophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine (CID 79901635) is N-(2,4,5-trichlorophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine.
What is the SMILES notation for N-(2,4,5-trichlorophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine?
The canonical SMILES for N-(2,4,5-trichlorophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine is Clc1cc(Cl)c(NC2CCOC3(CCSCC3)C2)cc1Cl.
What is the InChIKey of N-(2,4,5-trichlorophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine?
The InChIKey is UCZBSSNPOZNTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl3NOS/c16-11-7-13(18)14(8-12(11)17)19-10-1-4-20-15(9-10)2-5-21-6-3-15/h7-8,10,19H,1-6,9H2.
What are the key properties of N-(2,4,5-trichlorophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine?
N-(2,4,5-trichlorophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine has a molecular weight of 366.74 g/mol, XLogP of 5.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4,5-trichlorophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine is sourced from PubChem (CID 79901635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).