2-[(4-bromothiolan-3-yl)methyl]-1-oxaspiro[4.5]decane

C14H23BrOS — CID 102899972

IUPAC2-[(4-bromothiolan-3-yl)methyl]-1-oxaspiro[4.5]decane
SMILESBrC1CSCC1CC1CCC2(CCCCC2)O1
InChIInChI=1S/C14H23BrOS/c15-13-10-17-9-11(13)8-12-4-7-14(16-12)5-2-1-3-6-14/h11-13H,1-10H2
InChIKeyREXYVQRGGODMAH-UHFFFAOYSA-N
MW319.31 g/mol
LogP4.38
Rot. Bonds2

About 2-[(4-bromothiolan-3-yl)methyl]-1-oxaspiro[4.5]decane

2-[(4-bromothiolan-3-yl)methyl]-1-oxaspiro[4.5]decane (PubChem CID 102899972) has the molecular formula C14H23BrOS and a molecular weight of 319.31 g/mol. Its IUPAC name is 2-[(4-bromothiolan-3-yl)methyl]-1-oxaspiro[4.5]decane.

Molecular Properties

Compound Name2-[(4-bromothiolan-3-yl)methyl]-1-oxaspiro[4.5]decane
PubChem CID102899972
Molecular FormulaC14H23BrOS
Molecular Weight319.31 g/mol
Exact Mass318.07
IUPAC Name2-[(4-bromothiolan-3-yl)methyl]-1-oxaspiro[4.5]decane
SMILESBrC1CSCC1CC1CCC2(CCCCC2)O1
InChIInChI=1S/C14H23BrOS/c15-13-10-17-9-11(13)8-12-4-7-14(16-12)5-2-1-3-6-14/h11-13H,1-10H2
InChIKeyREXYVQRGGODMAH-UHFFFAOYSA-N
XLogP4.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-(2-Bromocyclohexyl)-6-oxa-2-thiaspiro[4.5]decane
CID 79919435
9-(2-Bromocyclopentyl)-6-oxa-2-thiaspiro[4.5]decane
CID 79919795
9-(2-Bromocycloheptyl)-6-oxa-2-thiaspiro[4.5]decane
CID 79920265
9-(3-Bromocyclohexyl)-6-oxa-2-thiaspiro[4.5]decane
CID 79922517
9-(3-Bromo-4-methylpentyl)-6-oxa-2-thiaspiro[4.5]decane
CID 79922654
9-(3-Bromohexyl)-6-oxa-2-thiaspiro[4.5]decane
CID 79923037
9-(3-Bromo-3-cyclopropylpropyl)-6-oxa-2-thiaspiro[4.5]decane
CID 79923168
9-(3-Bromopropyl)-6-oxa-2-thiaspiro[4.5]decane
CID 79923294
9-(3-Bromo-2-methylpropyl)-6-oxa-2-thiaspiro[4.5]decane
CID 79923301
9-(3-Bromobutyl)-6-oxa-2-thiaspiro[4.5]decane
CID 79923666
9-(3-Bromocycloheptyl)-6-oxa-2-thiaspiro[4.5]decane
CID 79923674
9-(3-Bromo-4,4-dimethylpentyl)-6-oxa-2-thiaspiro[4.5]decane
CID 79923800

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromothiolan-3-yl)methyl]-1-oxaspiro[4.5]decane?
The IUPAC name of 2-[(4-bromothiolan-3-yl)methyl]-1-oxaspiro[4.5]decane (CID 102899972) is 2-[(4-bromothiolan-3-yl)methyl]-1-oxaspiro[4.5]decane.
What is the SMILES notation for 2-[(4-bromothiolan-3-yl)methyl]-1-oxaspiro[4.5]decane?
The canonical SMILES for 2-[(4-bromothiolan-3-yl)methyl]-1-oxaspiro[4.5]decane is BrC1CSCC1CC1CCC2(CCCCC2)O1.
What is the InChIKey of 2-[(4-bromothiolan-3-yl)methyl]-1-oxaspiro[4.5]decane?
The InChIKey is REXYVQRGGODMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrOS/c15-13-10-17-9-11(13)8-12-4-7-14(16-12)5-2-1-3-6-14/h11-13H,1-10H2.
What are the key properties of 2-[(4-bromothiolan-3-yl)methyl]-1-oxaspiro[4.5]decane?
2-[(4-bromothiolan-3-yl)methyl]-1-oxaspiro[4.5]decane has a molecular weight of 319.31 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromothiolan-3-yl)methyl]-1-oxaspiro[4.5]decane is sourced from PubChem (CID 102899972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).