7-(4-bromophenyl)sulfinyl-N-methyl-1,4-dioxaspiro[4.5]decan-8-amine

C15H20BrNO3S — CID 64653643

IUPAC7-(4-bromophenyl)sulfinyl-N-methyl-1,4-dioxaspiro[4.5]decan-8-amine
SMILESCNC1CCC2(CC1S(=O)c1ccc(Br)cc1)OCCO2
InChIInChI=1S/C15H20BrNO3S/c1-17-13-6-7-15(19-8-9-20-15)10-14(13)21(18)12-4-2-11(16)3-5-12/h2-5,13-14,17H,6-10H2,1H3
InChIKeyNIELXKAJTRDFMF-UHFFFAOYSA-N
MW374.30 g/mol
LogP2.44
Rot. Bonds3

About 7-(4-bromophenyl)sulfinyl-N-methyl-1,4-dioxaspiro[4.5]decan-8-amine

7-(4-bromophenyl)sulfinyl-N-methyl-1,4-dioxaspiro[4.5]decan-8-amine (PubChem CID 64653643) has the molecular formula C15H20BrNO3S and a molecular weight of 374.30 g/mol. Its IUPAC name is 7-(4-bromophenyl)sulfinyl-N-methyl-1,4-dioxaspiro[4.5]decan-8-amine.

Molecular Properties

Compound Name7-(4-bromophenyl)sulfinyl-N-methyl-1,4-dioxaspiro[4.5]decan-8-amine
PubChem CID64653643
Molecular FormulaC15H20BrNO3S
Molecular Weight374.30 g/mol
Exact Mass373.03
IUPAC Name7-(4-bromophenyl)sulfinyl-N-methyl-1,4-dioxaspiro[4.5]decan-8-amine
SMILESCNC1CCC2(CC1S(=O)c1ccc(Br)cc1)OCCO2
InChIInChI=1S/C15H20BrNO3S/c1-17-13-6-7-15(19-8-9-20-15)10-14(13)21(18)12-4-2-11(16)3-5-12/h2-5,13-14,17H,6-10H2,1H3
InChIKeyNIELXKAJTRDFMF-UHFFFAOYSA-N
XLogP2.44
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.30
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(4-bromophenyl)sulfinyl-N-methyl-1,4-dioxaspiro[4.5]decan-8-amine?
The IUPAC name of 7-(4-bromophenyl)sulfinyl-N-methyl-1,4-dioxaspiro[4.5]decan-8-amine (CID 64653643) is 7-(4-bromophenyl)sulfinyl-N-methyl-1,4-dioxaspiro[4.5]decan-8-amine.
What is the SMILES notation for 7-(4-bromophenyl)sulfinyl-N-methyl-1,4-dioxaspiro[4.5]decan-8-amine?
The canonical SMILES for 7-(4-bromophenyl)sulfinyl-N-methyl-1,4-dioxaspiro[4.5]decan-8-amine is CNC1CCC2(CC1S(=O)c1ccc(Br)cc1)OCCO2.
What is the InChIKey of 7-(4-bromophenyl)sulfinyl-N-methyl-1,4-dioxaspiro[4.5]decan-8-amine?
The InChIKey is NIELXKAJTRDFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3S/c1-17-13-6-7-15(19-8-9-20-15)10-14(13)21(18)12-4-2-11(16)3-5-12/h2-5,13-14,17H,6-10H2,1H3.
What are the key properties of 7-(4-bromophenyl)sulfinyl-N-methyl-1,4-dioxaspiro[4.5]decan-8-amine?
7-(4-bromophenyl)sulfinyl-N-methyl-1,4-dioxaspiro[4.5]decan-8-amine has a molecular weight of 374.30 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-bromophenyl)sulfinyl-N-methyl-1,4-dioxaspiro[4.5]decan-8-amine is sourced from PubChem (CID 64653643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).