(3-bromo-5-methylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine

C16H22BrNOS — CID 105017770

IUPAC(3-bromo-5-methylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine
SMILESCc1cc(Br)cc(C(N)C2CCOC3(CCSC3)C2)c1
InChIInChI=1S/C16H22BrNOS/c1-11-6-13(8-14(17)7-11)15(18)12-2-4-19-16(9-12)3-5-20-10-16/h6-8,12,15H,2-5,9-10,18H2,1H3
InChIKeyOMNGTKAZPBDFHF-UHFFFAOYSA-N
MW356.33 g/mol
LogP4.06
Rot. Bonds2

About (3-bromo-5-methylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine

(3-bromo-5-methylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine (PubChem CID 105017770) has the molecular formula C16H22BrNOS and a molecular weight of 356.33 g/mol. Its IUPAC name is (3-bromo-5-methylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine.

Molecular Properties

Compound Name(3-bromo-5-methylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine
PubChem CID105017770
Molecular FormulaC16H22BrNOS
Molecular Weight356.33 g/mol
Exact Mass355.06
IUPAC Name(3-bromo-5-methylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine
SMILESCc1cc(Br)cc(C(N)C2CCOC3(CCSC3)C2)c1
InChIInChI=1S/C16H22BrNOS/c1-11-6-13(8-14(17)7-11)15(18)12-2-4-19-16(9-12)3-5-20-10-16/h6-8,12,15H,2-5,9-10,18H2,1H3
InChIKeyOMNGTKAZPBDFHF-UHFFFAOYSA-N
XLogP4.06
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3-bromo-5-methylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine with MolForge

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Related Compounds

(3-bromo-5-fluorophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine
CID 79912132
(3-methylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine
CID 79914241
(4-bromo-3-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 105018094
(3,5-difluorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 79908412
(4-ethoxyphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine
CID 105017824
(2-bromo-4-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 105018090
(4-bromo-2,6-difluorophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanol
CID 115823429
(4-methylthiadiazol-5-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine
CID 105170777
(5-fluoro-2-methylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine
CID 79913997
(3-ethoxyphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine
CID 79906907
(4-bromothiophen-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 79914498
(3-bromo-5-methylphenyl)-cyclobutylmethanamine
CID 112631023

Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-methylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine?
The IUPAC name of (3-bromo-5-methylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine (CID 105017770) is (3-bromo-5-methylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine.
What is the SMILES notation for (3-bromo-5-methylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine?
The canonical SMILES for (3-bromo-5-methylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine is Cc1cc(Br)cc(C(N)C2CCOC3(CCSC3)C2)c1.
What is the InChIKey of (3-bromo-5-methylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine?
The InChIKey is OMNGTKAZPBDFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNOS/c1-11-6-13(8-14(17)7-11)15(18)12-2-4-19-16(9-12)3-5-20-10-16/h6-8,12,15H,2-5,9-10,18H2,1H3.
What are the key properties of (3-bromo-5-methylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine?
(3-bromo-5-methylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine has a molecular weight of 356.33 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-methylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine is sourced from PubChem (CID 105017770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).