N-[(1,1-dioxothian-2-yl)methyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine

C18H25NO3S — CID 127837049

IUPACN-[(1,1-dioxothian-2-yl)methyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine
SMILESO=S1(=O)CCCCC1CNC1CC2(CCC2)Oc2ccccc21
InChIInChI=1S/C18H25NO3S/c20-23(21)11-4-3-6-14(23)13-19-16-12-18(9-5-10-18)22-17-8-2-1-7-15(16)17/h1-2,7-8,14,16,19H,3-6,9-13H2
InChIKeyQWCXHNMUXBQDAO-UHFFFAOYSA-N
MW335.47 g/mol
LogP2.99
Rot. Bonds3

About N-[(1,1-dioxothian-2-yl)methyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine

N-[(1,1-dioxothian-2-yl)methyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine (PubChem CID 127837049) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is N-[(1,1-dioxothian-2-yl)methyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothian-2-yl)methyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine
PubChem CID127837049
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC NameN-[(1,1-dioxothian-2-yl)methyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine
SMILESO=S1(=O)CCCCC1CNC1CC2(CCC2)Oc2ccccc21
InChIInChI=1S/C18H25NO3S/c20-23(21)11-4-3-6-14(23)13-19-16-12-18(9-5-10-18)22-17-8-2-1-7-15(16)17/h1-2,7-8,14,16,19H,3-6,9-13H2
InChIKeyQWCXHNMUXBQDAO-UHFFFAOYSA-N
XLogP2.99
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothian-2-yl)methyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine?
The IUPAC name of N-[(1,1-dioxothian-2-yl)methyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine (CID 127837049) is N-[(1,1-dioxothian-2-yl)methyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine.
What is the SMILES notation for N-[(1,1-dioxothian-2-yl)methyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine?
The canonical SMILES for N-[(1,1-dioxothian-2-yl)methyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine is O=S1(=O)CCCCC1CNC1CC2(CCC2)Oc2ccccc21.
What is the InChIKey of N-[(1,1-dioxothian-2-yl)methyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine?
The InChIKey is QWCXHNMUXBQDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3S/c20-23(21)11-4-3-6-14(23)13-19-16-12-18(9-5-10-18)22-17-8-2-1-7-15(16)17/h1-2,7-8,14,16,19H,3-6,9-13H2.
What are the key properties of N-[(1,1-dioxothian-2-yl)methyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine?
N-[(1,1-dioxothian-2-yl)methyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine has a molecular weight of 335.47 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothian-2-yl)methyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine is sourced from PubChem (CID 127837049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).