spiro[4H-quinoxaline-3,3'-thietane]-2-amine;1,3-xylene

C18H21N3S — CID 145079384

IUPACspiro[4H-quinoxaline-3,3'-thietane]-2-amine;1,3-xylene
SMILESCc1cccc(C)c1.NC1=Nc2ccccc2NC12CSC2
InChIInChI=1S/C10H11N3S.C8H10/c11-9-10(5-14-6-10)13-8-4-2-1-3-7(8)12-9;1-7-4-3-5-8(2)6-7/h1-4,13H,5-6H2,(H2,11,12);3-6H,1-2H3
InChIKeyLLUWWQNNARWBTC-UHFFFAOYSA-N
MW311.45 g/mol
LogP3.89
Rot. Bonds

About spiro[4H-quinoxaline-3,3'-thietane]-2-amine;1,3-xylene

spiro[4H-quinoxaline-3,3'-thietane]-2-amine;1,3-xylene (PubChem CID 145079384) has the molecular formula C18H21N3S and a molecular weight of 311.45 g/mol. Its IUPAC name is spiro[4H-quinoxaline-3,3'-thietane]-2-amine;1,3-xylene.

Molecular Properties

Compound Namespiro[4H-quinoxaline-3,3'-thietane]-2-amine;1,3-xylene
PubChem CID145079384
Molecular FormulaC18H21N3S
Molecular Weight311.45 g/mol
Exact Mass311.15
IUPAC Namespiro[4H-quinoxaline-3,3'-thietane]-2-amine;1,3-xylene
SMILESCc1cccc(C)c1.NC1=Nc2ccccc2NC12CSC2
InChIInChI=1S/C10H11N3S.C8H10/c11-9-10(5-14-6-10)13-8-4-2-1-3-7(8)12-9;1-7-4-3-5-8(2)6-7/h1-4,13H,5-6H2,(H2,11,12);3-6H,1-2H3
InChIKeyLLUWWQNNARWBTC-UHFFFAOYSA-N
XLogP3.89
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

spiro[4H-quinoxaline-3,3'-oxetane]-2-amine
CID 145079272
N-(3-chlorophenyl)spiro[4H-quinoxaline-3,4'-thiane]-2-amine
CID 175473514
3-methylaniline
CID 7934
methane;1,3-xylene;1,4-xylene
CID 161051420
ethane;1,3-xylene;1,4-xylene
CID 145425556
aniline;3-methylaniline
CID 70490422
2-methylaniline;1,3-xylene;1,4-xylene
CID 159970542
phosphane;tris(1,3-xylene)
CID 67351774
ethane;1,3-xylene
CID 54570178
argon;1,3-xylene
CID 161468194
uranium;1,3-xylene
CID 142096795
2-butyl-2,3-bis(4-methylphenyl)-1H-quinoxaline
CID 146412109

Frequently Asked Questions

What is the IUPAC name of spiro[4H-quinoxaline-3,3'-thietane]-2-amine;1,3-xylene?
The IUPAC name of spiro[4H-quinoxaline-3,3'-thietane]-2-amine;1,3-xylene (CID 145079384) is spiro[4H-quinoxaline-3,3'-thietane]-2-amine;1,3-xylene.
What is the SMILES notation for spiro[4H-quinoxaline-3,3'-thietane]-2-amine;1,3-xylene?
The canonical SMILES for spiro[4H-quinoxaline-3,3'-thietane]-2-amine;1,3-xylene is Cc1cccc(C)c1.NC1=Nc2ccccc2NC12CSC2.
What is the InChIKey of spiro[4H-quinoxaline-3,3'-thietane]-2-amine;1,3-xylene?
The InChIKey is LLUWWQNNARWBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3S.C8H10/c11-9-10(5-14-6-10)13-8-4-2-1-3-7(8)12-9;1-7-4-3-5-8(2)6-7/h1-4,13H,5-6H2,(H2,11,12);3-6H,1-2H3.
What are the key properties of spiro[4H-quinoxaline-3,3'-thietane]-2-amine;1,3-xylene?
spiro[4H-quinoxaline-3,3'-thietane]-2-amine;1,3-xylene has a molecular weight of 311.45 g/mol, XLogP of 3.89, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[4H-quinoxaline-3,3'-thietane]-2-amine;1,3-xylene is sourced from PubChem (CID 145079384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).