3-[2-(4-bromothiolan-3-yl)ethyl]oxolane

C10H17BrOS — CID 130791841

IUPAC3-[2-(4-bromothiolan-3-yl)ethyl]oxolane
SMILESBrC1CSCC1CCC1CCOC1
InChIInChI=1S/C10H17BrOS/c11-10-7-13-6-9(10)2-1-8-3-4-12-5-8/h8-10H,1-7H2
InChIKeyJNDDLFNOMGGVKT-UHFFFAOYSA-N
MW265.22 g/mol
LogP2.93
Rot. Bonds3

About 3-[2-(4-bromothiolan-3-yl)ethyl]oxolane

3-[2-(4-bromothiolan-3-yl)ethyl]oxolane (PubChem CID 130791841) has the molecular formula C10H17BrOS and a molecular weight of 265.22 g/mol. Its IUPAC name is 3-[2-(4-bromothiolan-3-yl)ethyl]oxolane.

Molecular Properties

Compound Name3-[2-(4-bromothiolan-3-yl)ethyl]oxolane
PubChem CID130791841
Molecular FormulaC10H17BrOS
Molecular Weight265.22 g/mol
Exact Mass264.02
IUPAC Name3-[2-(4-bromothiolan-3-yl)ethyl]oxolane
SMILESBrC1CSCC1CCC1CCOC1
InChIInChI=1S/C10H17BrOS/c11-10-7-13-6-9(10)2-1-8-3-4-12-5-8/h8-10H,1-7H2
InChIKeyJNDDLFNOMGGVKT-UHFFFAOYSA-N
XLogP2.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.22
LogP ≤ 52.93
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-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-Bromocyclopentyl)-6-oxa-2-thiaspiro[4.5]decane
CID 79924148
9-(4-Bromopentan-2-yl)-6-oxa-2-thiaspiro[4.5]decane
CID 79924160
9-(3-Bromopentyl)-6-oxa-2-thiaspiro[4.5]decane
CID 79924286
9-(3-Bromobutan-2-yl)-6-oxa-2-thiaspiro[4.5]decane
CID 80075730
2-[2-(4-Bromothiolan-3-yl)ethyl]oxolane
CID 83189967

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromothiolan-3-yl)ethyl]oxolane?
The IUPAC name of 3-[2-(4-bromothiolan-3-yl)ethyl]oxolane (CID 130791841) is 3-[2-(4-bromothiolan-3-yl)ethyl]oxolane.
What is the SMILES notation for 3-[2-(4-bromothiolan-3-yl)ethyl]oxolane?
The canonical SMILES for 3-[2-(4-bromothiolan-3-yl)ethyl]oxolane is BrC1CSCC1CCC1CCOC1.
What is the InChIKey of 3-[2-(4-bromothiolan-3-yl)ethyl]oxolane?
The InChIKey is JNDDLFNOMGGVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrOS/c11-10-7-13-6-9(10)2-1-8-3-4-12-5-8/h8-10H,1-7H2.
What are the key properties of 3-[2-(4-bromothiolan-3-yl)ethyl]oxolane?
3-[2-(4-bromothiolan-3-yl)ethyl]oxolane has a molecular weight of 265.22 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromothiolan-3-yl)ethyl]oxolane is sourced from PubChem (CID 130791841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).