N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]thian-4-amine

C17H24ClNOS — CID 119124486

IUPACN-[[4-(2-chlorophenyl)oxan-4-yl]methyl]thian-4-amine
SMILESClc1ccccc1C1(CNC2CCSCC2)CCOCC1
InChIInChI=1S/C17H24ClNOS/c18-16-4-2-1-3-15(16)17(7-9-20-10-8-17)13-19-14-5-11-21-12-6-14/h1-4,14,19H,5-13H2
InChIKeyREEPUHQHMVHKBQ-UHFFFAOYSA-N
MW325.90 g/mol
LogP3.87
Rot. Bonds4

About N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]thian-4-amine

N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]thian-4-amine (PubChem CID 119124486) has the molecular formula C17H24ClNOS and a molecular weight of 325.90 g/mol. Its IUPAC name is N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]thian-4-amine.

Molecular Properties

Compound NameN-[[4-(2-chlorophenyl)oxan-4-yl]methyl]thian-4-amine
PubChem CID119124486
Molecular FormulaC17H24ClNOS
Molecular Weight325.90 g/mol
Exact Mass325.13
IUPAC NameN-[[4-(2-chlorophenyl)oxan-4-yl]methyl]thian-4-amine
SMILESClc1ccccc1C1(CNC2CCSCC2)CCOCC1
InChIInChI=1S/C17H24ClNOS/c18-16-4-2-1-3-15(16)17(7-9-20-10-8-17)13-19-14-5-11-21-12-6-14/h1-4,14,19H,5-13H2
InChIKeyREEPUHQHMVHKBQ-UHFFFAOYSA-N
XLogP3.87
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.90
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]thian-4-amine?
The IUPAC name of N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]thian-4-amine (CID 119124486) is N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]thian-4-amine.
What is the SMILES notation for N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]thian-4-amine?
The canonical SMILES for N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]thian-4-amine is Clc1ccccc1C1(CNC2CCSCC2)CCOCC1.
What is the InChIKey of N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]thian-4-amine?
The InChIKey is REEPUHQHMVHKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNOS/c18-16-4-2-1-3-15(16)17(7-9-20-10-8-17)13-19-14-5-11-21-12-6-14/h1-4,14,19H,5-13H2.
What are the key properties of N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]thian-4-amine?
N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]thian-4-amine has a molecular weight of 325.90 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]thian-4-amine is sourced from PubChem (CID 119124486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).