4,8-bis[(4-bromophenyl)sulfinyl]-1-oxa-4,8-diazaspiro[4.5]decane;ethane

C21H26Br2N2O3S2 — CID 143985092

IUPAC4,8-bis[(4-bromophenyl)sulfinyl]-1-oxa-4,8-diazaspiro[4.5]decane;ethane
SMILESCC.O=S(c1ccc(Br)cc1)N1CCC2(CC1)OCCN2S(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H20Br2N2O3S2.C2H6/c20-15-1-5-17(6-2-15)27(24)22-11-9-19(10-12-22)23(13-14-26-19)28(25)18-7-3-16(21)4-8-18;1-2/h1-8H,9-14H2;1-2H3
InChIKeyHEDISDVFOBCCPM-UHFFFAOYSA-N
MW578.39 g/mol
LogP5.11
Rot. Bonds4

About 4,8-bis[(4-bromophenyl)sulfinyl]-1-oxa-4,8-diazaspiro[4.5]decane;ethane

4,8-bis[(4-bromophenyl)sulfinyl]-1-oxa-4,8-diazaspiro[4.5]decane;ethane (PubChem CID 143985092) has the molecular formula C21H26Br2N2O3S2 and a molecular weight of 578.39 g/mol. Its IUPAC name is 4,8-bis[(4-bromophenyl)sulfinyl]-1-oxa-4,8-diazaspiro[4.5]decane;ethane.

Molecular Properties

Compound Name4,8-bis[(4-bromophenyl)sulfinyl]-1-oxa-4,8-diazaspiro[4.5]decane;ethane
PubChem CID143985092
Molecular FormulaC21H26Br2N2O3S2
Molecular Weight578.39 g/mol
Exact Mass575.98
IUPAC Name4,8-bis[(4-bromophenyl)sulfinyl]-1-oxa-4,8-diazaspiro[4.5]decane;ethane
SMILESCC.O=S(c1ccc(Br)cc1)N1CCC2(CC1)OCCN2S(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H20Br2N2O3S2.C2H6/c20-15-1-5-17(6-2-15)27(24)22-11-9-19(10-12-22)23(13-14-26-19)28(25)18-7-3-16(21)4-8-18;1-2/h1-8H,9-14H2;1-2H3
InChIKeyHEDISDVFOBCCPM-UHFFFAOYSA-N
XLogP5.11
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.39
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-methylsulfanylphenyl)sulfinyl-8-(4-methylsulfinylphenyl)sulfinyl-1-oxa-4,8-diazaspiro[4.5]decane
CID 143985189
1-(4-bromophenyl)sulfinyl-3-methylazetidin-3-ol
CID 118632571
3,3-dimethyl-8-(4-methylphenyl)sulfinyl-1,4-dioxa-8-azaspiro[4.5]decane
CID 143482232
ethane;1-(4-methylphenyl)sulfinylpiperidine
CID 178050291
4-(4-methylsulfanylphenyl)sulfinylmorpholine
CID 132571734
4-morpholin-4-ylsulfinylaniline
CID 82473587
4-(4-bromophenyl)sulfonyl-1-oxa-4-azaspiro[4.5]decane
CID 4220097
2-(4-bromophenoxy)-1-(8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl)ethanone;hydrochloride
CID 45370980
1-bromo-4-methylsulfinylbenzene
CID 3013958
1-[2-(4-bromophenyl)sulfinylethyl]-4-methylpiperazine
CID 166932398
2-[(4-bromophenyl)sulfinylmethyl]oxirane
CID 115474745
ethyl 1-(4-bromophenyl)sulfinyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 146552540

Frequently Asked Questions

What is the IUPAC name of 4,8-bis[(4-bromophenyl)sulfinyl]-1-oxa-4,8-diazaspiro[4.5]decane;ethane?
The IUPAC name of 4,8-bis[(4-bromophenyl)sulfinyl]-1-oxa-4,8-diazaspiro[4.5]decane;ethane (CID 143985092) is 4,8-bis[(4-bromophenyl)sulfinyl]-1-oxa-4,8-diazaspiro[4.5]decane;ethane.
What is the SMILES notation for 4,8-bis[(4-bromophenyl)sulfinyl]-1-oxa-4,8-diazaspiro[4.5]decane;ethane?
The canonical SMILES for 4,8-bis[(4-bromophenyl)sulfinyl]-1-oxa-4,8-diazaspiro[4.5]decane;ethane is CC.O=S(c1ccc(Br)cc1)N1CCC2(CC1)OCCN2S(=O)c1ccc(Br)cc1.
What is the InChIKey of 4,8-bis[(4-bromophenyl)sulfinyl]-1-oxa-4,8-diazaspiro[4.5]decane;ethane?
The InChIKey is HEDISDVFOBCCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Br2N2O3S2.C2H6/c20-15-1-5-17(6-2-15)27(24)22-11-9-19(10-12-22)23(13-14-26-19)28(25)18-7-3-16(21)4-8-18;1-2/h1-8H,9-14H2;1-2H3.
What are the key properties of 4,8-bis[(4-bromophenyl)sulfinyl]-1-oxa-4,8-diazaspiro[4.5]decane;ethane?
4,8-bis[(4-bromophenyl)sulfinyl]-1-oxa-4,8-diazaspiro[4.5]decane;ethane has a molecular weight of 578.39 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-bis[(4-bromophenyl)sulfinyl]-1-oxa-4,8-diazaspiro[4.5]decane;ethane is sourced from PubChem (CID 143985092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).