9-(4-bromobut-1-enyl)-6-oxa-2-thiaspiro[4.5]decane

C12H19BrOS — CID 79909580

IUPAC9-(4-bromobut-1-enyl)-6-oxa-2-thiaspiro[4.5]decane
SMILESBrCCC=CC1CCOC2(CCSC2)C1
InChIInChI=1S/C12H19BrOS/c13-6-2-1-3-11-4-7-14-12(9-11)5-8-15-10-12/h1,3,11H,2,4-10H2
InChIKeyLMLWUIWGNCPAGA-UHFFFAOYSA-N
MW291.25 g/mol
LogP3.63
Rot. Bonds3

About 9-(4-bromobut-1-enyl)-6-oxa-2-thiaspiro[4.5]decane

9-(4-bromobut-1-enyl)-6-oxa-2-thiaspiro[4.5]decane (PubChem CID 79909580) has the molecular formula C12H19BrOS and a molecular weight of 291.25 g/mol. Its IUPAC name is 9-(4-bromobut-1-enyl)-6-oxa-2-thiaspiro[4.5]decane.

Molecular Properties

Compound Name9-(4-bromobut-1-enyl)-6-oxa-2-thiaspiro[4.5]decane
PubChem CID79909580
Molecular FormulaC12H19BrOS
Molecular Weight291.25 g/mol
Exact Mass290.03
IUPAC Name9-(4-bromobut-1-enyl)-6-oxa-2-thiaspiro[4.5]decane
SMILESBrCCC=CC1CCOC2(CCSC2)C1
InChIInChI=1S/C12H19BrOS/c13-6-2-1-3-11-4-7-14-12(9-11)5-8-15-10-12/h1,3,11H,2,4-10H2
InChIKeyLMLWUIWGNCPAGA-UHFFFAOYSA-N
XLogP3.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.25
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propan-2-amine
CID 81021521
2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)hex-5-en-2-ol
CID 104656218
2-(4-chlorophenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanone
CID 79913122
3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propan-1-ol
CID 79922491
2,2-difluoro-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine
CID 103516939
4-(6-oxaspiro[4.5]decan-9-yl)-N-propylbut-3-en-1-amine
CID 79907972
2-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)ethanamine
CID 79905629
[2-cyclopentyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethyl]hydrazine
CID 105325944
2-ethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butane-1,2-diol
CID 103449203
N-[(1-methylcyclopropyl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 107166637
N-(6-oxa-2-thiaspiro[4.5]decan-9-ylmethyl)propan-2-amine
CID 79915541
N-[2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethyl]cyclopropanamine
CID 79920791

Frequently Asked Questions

What is the IUPAC name of 9-(4-bromobut-1-enyl)-6-oxa-2-thiaspiro[4.5]decane?
The IUPAC name of 9-(4-bromobut-1-enyl)-6-oxa-2-thiaspiro[4.5]decane (CID 79909580) is 9-(4-bromobut-1-enyl)-6-oxa-2-thiaspiro[4.5]decane.
What is the SMILES notation for 9-(4-bromobut-1-enyl)-6-oxa-2-thiaspiro[4.5]decane?
The canonical SMILES for 9-(4-bromobut-1-enyl)-6-oxa-2-thiaspiro[4.5]decane is BrCCC=CC1CCOC2(CCSC2)C1.
What is the InChIKey of 9-(4-bromobut-1-enyl)-6-oxa-2-thiaspiro[4.5]decane?
The InChIKey is LMLWUIWGNCPAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrOS/c13-6-2-1-3-11-4-7-14-12(9-11)5-8-15-10-12/h1,3,11H,2,4-10H2.
What are the key properties of 9-(4-bromobut-1-enyl)-6-oxa-2-thiaspiro[4.5]decane?
9-(4-bromobut-1-enyl)-6-oxa-2-thiaspiro[4.5]decane has a molecular weight of 291.25 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-bromobut-1-enyl)-6-oxa-2-thiaspiro[4.5]decane is sourced from PubChem (CID 79909580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).