2-[(4-bromothiolan-3-yl)methyl]-1-oxaspiro[4.4]nonane

C13H21BrOS — CID 102899973

IUPAC2-[(4-bromothiolan-3-yl)methyl]-1-oxaspiro[4.4]nonane
SMILESBrC1CSCC1CC1CCC2(CCCC2)O1
InChIInChI=1S/C13H21BrOS/c14-12-9-16-8-10(12)7-11-3-6-13(15-11)4-1-2-5-13/h10-12H,1-9H2
InChIKeyAMOXHNKPNFLWQU-UHFFFAOYSA-N
MW305.28 g/mol
LogP3.99
Rot. Bonds2

About 2-[(4-bromothiolan-3-yl)methyl]-1-oxaspiro[4.4]nonane

2-[(4-bromothiolan-3-yl)methyl]-1-oxaspiro[4.4]nonane (PubChem CID 102899973) has the molecular formula C13H21BrOS and a molecular weight of 305.28 g/mol. Its IUPAC name is 2-[(4-bromothiolan-3-yl)methyl]-1-oxaspiro[4.4]nonane.

Molecular Properties

Compound Name2-[(4-bromothiolan-3-yl)methyl]-1-oxaspiro[4.4]nonane
PubChem CID102899973
Molecular FormulaC13H21BrOS
Molecular Weight305.28 g/mol
Exact Mass304.05
IUPAC Name2-[(4-bromothiolan-3-yl)methyl]-1-oxaspiro[4.4]nonane
SMILESBrC1CSCC1CC1CCC2(CCCC2)O1
InChIInChI=1S/C13H21BrOS/c14-12-9-16-8-10(12)7-11-3-6-13(15-11)4-1-2-5-13/h10-12H,1-9H2
InChIKeyAMOXHNKPNFLWQU-UHFFFAOYSA-N
XLogP3.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 53.99
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-Bromocyclopentyl)-6-oxa-2-thiaspiro[4.5]decane
CID 79919795
9-(3-Bromocyclopentyl)-6-oxa-2-thiaspiro[4.5]decane
CID 79924148
2-[2-(4-Bromothiolan-3-yl)ethyl]oxolane
CID 83189967
2-[(4-Bromothiolan-3-yl)methyl]oxolane
CID 83190849
2-[3-(4-Bromothiolan-3-yl)propyl]oxolane
CID 83191072
2-[(4-Bromothiolan-3-yl)methyl]-1-oxaspiro[4.5]decane
CID 102899972
3-[1-Bromo-3-(1-oxaspiro[4.4]nonan-2-yl)propan-2-yl]thiolane 1,1-dioxide
CID 102902138
2-[(4-Bromothiolan-3-yl)methyl]-5-methyloxolane
CID 103137436
5-[(4-Bromothiolan-3-yl)methyl]-2,2-dimethyloxolane
CID 116523377
3-[2-(4-Bromothiolan-3-yl)ethyl]oxolane
CID 130791841
2-(Bromomethyl)-2-methyl-5-(2-methylthiolan-2-yl)oxolane
CID 131084698

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromothiolan-3-yl)methyl]-1-oxaspiro[4.4]nonane?
The IUPAC name of 2-[(4-bromothiolan-3-yl)methyl]-1-oxaspiro[4.4]nonane (CID 102899973) is 2-[(4-bromothiolan-3-yl)methyl]-1-oxaspiro[4.4]nonane.
What is the SMILES notation for 2-[(4-bromothiolan-3-yl)methyl]-1-oxaspiro[4.4]nonane?
The canonical SMILES for 2-[(4-bromothiolan-3-yl)methyl]-1-oxaspiro[4.4]nonane is BrC1CSCC1CC1CCC2(CCCC2)O1.
What is the InChIKey of 2-[(4-bromothiolan-3-yl)methyl]-1-oxaspiro[4.4]nonane?
The InChIKey is AMOXHNKPNFLWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrOS/c14-12-9-16-8-10(12)7-11-3-6-13(15-11)4-1-2-5-13/h10-12H,1-9H2.
What are the key properties of 2-[(4-bromothiolan-3-yl)methyl]-1-oxaspiro[4.4]nonane?
2-[(4-bromothiolan-3-yl)methyl]-1-oxaspiro[4.4]nonane has a molecular weight of 305.28 g/mol, XLogP of 3.99, 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[4.4]nonane is sourced from PubChem (CID 102899973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).