7-(3-bromophenyl)sulfanyl-N-ethyl-1,4-dioxaspiro[4.5]decan-8-amine

C16H22BrNO2S — CID 64632779

IUPAC7-(3-bromophenyl)sulfanyl-N-ethyl-1,4-dioxaspiro[4.5]decan-8-amine
SMILESCCNC1CCC2(CC1Sc1cccc(Br)c1)OCCO2
InChIInChI=1S/C16H22BrNO2S/c1-2-18-14-6-7-16(19-8-9-20-16)11-15(14)21-13-5-3-4-12(17)10-13/h3-5,10,14-15,18H,2,6-9,11H2,1H3
InChIKeyAHBQNSFLUKXLBM-UHFFFAOYSA-N
MW372.33 g/mol
LogP3.81
Rot. Bonds4

About 7-(3-bromophenyl)sulfanyl-N-ethyl-1,4-dioxaspiro[4.5]decan-8-amine

7-(3-bromophenyl)sulfanyl-N-ethyl-1,4-dioxaspiro[4.5]decan-8-amine (PubChem CID 64632779) has the molecular formula C16H22BrNO2S and a molecular weight of 372.33 g/mol. Its IUPAC name is 7-(3-bromophenyl)sulfanyl-N-ethyl-1,4-dioxaspiro[4.5]decan-8-amine.

Molecular Properties

Compound Name7-(3-bromophenyl)sulfanyl-N-ethyl-1,4-dioxaspiro[4.5]decan-8-amine
PubChem CID64632779
Molecular FormulaC16H22BrNO2S
Molecular Weight372.33 g/mol
Exact Mass371.06
IUPAC Name7-(3-bromophenyl)sulfanyl-N-ethyl-1,4-dioxaspiro[4.5]decan-8-amine
SMILESCCNC1CCC2(CC1Sc1cccc(Br)c1)OCCO2
InChIInChI=1S/C16H22BrNO2S/c1-2-18-14-6-7-16(19-8-9-20-16)11-15(14)21-13-5-3-4-12(17)10-13/h3-5,10,14-15,18H,2,6-9,11H2,1H3
InChIKeyAHBQNSFLUKXLBM-UHFFFAOYSA-N
XLogP3.81
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.33
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-bromophenyl)sulfanyl-N-ethyl-4-methylcyclohexan-1-amine
CID 64632990
N-ethyl-7-(5-methylpyrimidin-2-yl)sulfanyl-1,4-dioxaspiro[4.5]decan-8-amine
CID 64628559
N-ethyl-2-(3-methoxyphenyl)sulfanyl-4,4-dimethylcyclohexan-1-amine
CID 64619900
2-(3-bromophenyl)sulfanyl-N-propylcyclooctan-1-amine
CID 64632982
N-ethyl-7-(2-methoxyethylsulfanyl)-1,4-dioxaspiro[4.5]decan-8-amine
CID 64612372
3-[[8-(ethylamino)-1,4-dioxaspiro[4.5]decan-7-yl]sulfanyl]butan-2-ol
CID 107772699
5-(3-bromophenyl)sulfanyl-2,2-dimethyl-N-propylcyclopentan-1-amine
CID 79862668
3-(3-bromophenyl)sulfanyl-N-ethylcyclopentan-1-amine
CID 64723484
3-(3-bromophenyl)sulfanyl-2-methyl-N-propylcyclopentan-1-amine
CID 64906963
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-ethyl-4,4-dimethylcyclohexan-1-amine
CID 64648078
N-methyl-7-pyridin-2-ylsulfanyl-1,4-dioxaspiro[4.5]decan-8-amine
CID 64647940
N-ethyl-7-thiophen-2-ylsulfonyl-1,4-dioxaspiro[4.5]decan-8-amine
CID 64646395

Frequently Asked Questions

What is the IUPAC name of 7-(3-bromophenyl)sulfanyl-N-ethyl-1,4-dioxaspiro[4.5]decan-8-amine?
The IUPAC name of 7-(3-bromophenyl)sulfanyl-N-ethyl-1,4-dioxaspiro[4.5]decan-8-amine (CID 64632779) is 7-(3-bromophenyl)sulfanyl-N-ethyl-1,4-dioxaspiro[4.5]decan-8-amine.
What is the SMILES notation for 7-(3-bromophenyl)sulfanyl-N-ethyl-1,4-dioxaspiro[4.5]decan-8-amine?
The canonical SMILES for 7-(3-bromophenyl)sulfanyl-N-ethyl-1,4-dioxaspiro[4.5]decan-8-amine is CCNC1CCC2(CC1Sc1cccc(Br)c1)OCCO2.
What is the InChIKey of 7-(3-bromophenyl)sulfanyl-N-ethyl-1,4-dioxaspiro[4.5]decan-8-amine?
The InChIKey is AHBQNSFLUKXLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2S/c1-2-18-14-6-7-16(19-8-9-20-16)11-15(14)21-13-5-3-4-12(17)10-13/h3-5,10,14-15,18H,2,6-9,11H2,1H3.
What are the key properties of 7-(3-bromophenyl)sulfanyl-N-ethyl-1,4-dioxaspiro[4.5]decan-8-amine?
7-(3-bromophenyl)sulfanyl-N-ethyl-1,4-dioxaspiro[4.5]decan-8-amine has a molecular weight of 372.33 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-bromophenyl)sulfanyl-N-ethyl-1,4-dioxaspiro[4.5]decan-8-amine is sourced from PubChem (CID 64632779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).