N-(4-bromo-2-ethylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine

C16H22BrNOS — CID 81293067

IUPACN-(4-bromo-2-ethylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
SMILESCCc1cc(Br)ccc1NC1CCOC2(CCSC2)C1
InChIInChI=1S/C16H22BrNOS/c1-2-12-9-13(17)3-4-15(12)18-14-5-7-19-16(10-14)6-8-20-11-16/h3-4,9,14,18H,2,5-8,10-11H2,1H3
InChIKeyMLUJDYJWYYUYJI-UHFFFAOYSA-N
MW356.33 g/mol
LogP4.48
Rot. Bonds3

About N-(4-bromo-2-ethylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine

N-(4-bromo-2-ethylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine (PubChem CID 81293067) has the molecular formula C16H22BrNOS and a molecular weight of 356.33 g/mol. Its IUPAC name is N-(4-bromo-2-ethylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine.

Molecular Properties

Compound NameN-(4-bromo-2-ethylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
PubChem CID81293067
Molecular FormulaC16H22BrNOS
Molecular Weight356.33 g/mol
Exact Mass355.06
IUPAC NameN-(4-bromo-2-ethylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
SMILESCCc1cc(Br)ccc1NC1CCOC2(CCSC2)C1
InChIInChI=1S/C16H22BrNOS/c1-2-12-9-13(17)3-4-15(12)18-14-5-7-19-16(10-14)6-8-20-11-16/h3-4,9,14,18H,2,5-8,10-11H2,1H3
InChIKeyMLUJDYJWYYUYJI-UHFFFAOYSA-N
XLogP4.48
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,4-dibromophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 79894936
N-(4-bromophenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79897787
N-(4-ethylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79897869
N-(2,4-difluorophenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79898248
(5R,9R)-N-(2-ethylsulfonylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 125138409
N-(4-methoxy-2-methylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79903734
N-(4-fluoro-2-iodophenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79903933
N-(2-tert-butylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79900190
N-(2-fluoro-5-methylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79897505
5-bromo-N-[(5R,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]pyrimidin-2-amine
CID 97235132
N-(3-methylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79897455
5-bromo-6-methyl-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyridin-2-amine
CID 133451315

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-ethylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine?
The IUPAC name of N-(4-bromo-2-ethylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine (CID 81293067) is N-(4-bromo-2-ethylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine.
What is the SMILES notation for N-(4-bromo-2-ethylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine?
The canonical SMILES for N-(4-bromo-2-ethylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine is CCc1cc(Br)ccc1NC1CCOC2(CCSC2)C1.
What is the InChIKey of N-(4-bromo-2-ethylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine?
The InChIKey is MLUJDYJWYYUYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNOS/c1-2-12-9-13(17)3-4-15(12)18-14-5-7-19-16(10-14)6-8-20-11-16/h3-4,9,14,18H,2,5-8,10-11H2,1H3.
What are the key properties of N-(4-bromo-2-ethylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine?
N-(4-bromo-2-ethylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine has a molecular weight of 356.33 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-ethylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine is sourced from PubChem (CID 81293067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).