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

C11H19BrOS — CID 83191072

IUPAC2-[3-(4-bromothiolan-3-yl)propyl]oxolane
SMILESBrC1CSCC1CCCC1CCCO1
InChIInChI=1S/C11H19BrOS/c12-11-8-14-7-9(11)3-1-4-10-5-2-6-13-10/h9-11H,1-8H2
InChIKeyLWPYJEJBDAXBPC-UHFFFAOYSA-N
MW279.24 g/mol
LogP3.46
Rot. Bonds4

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

2-[3-(4-bromothiolan-3-yl)propyl]oxolane (PubChem CID 83191072) has the molecular formula C11H19BrOS and a molecular weight of 279.24 g/mol. Its IUPAC name is 2-[3-(4-bromothiolan-3-yl)propyl]oxolane.

Molecular Properties

Compound Name2-[3-(4-bromothiolan-3-yl)propyl]oxolane
PubChem CID83191072
Molecular FormulaC11H19BrOS
Molecular Weight279.24 g/mol
Exact Mass278.03
IUPAC Name2-[3-(4-bromothiolan-3-yl)propyl]oxolane
SMILESBrC1CSCC1CCCC1CCCO1
InChIInChI=1S/C11H19BrOS/c12-11-8-14-7-9(11)3-1-4-10-5-2-6-13-10/h9-11H,1-8H2
InChIKeyLWPYJEJBDAXBPC-UHFFFAOYSA-N
XLogP3.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.24
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromothiolan-3-yl)propyl]oxolane?
The IUPAC name of 2-[3-(4-bromothiolan-3-yl)propyl]oxolane (CID 83191072) is 2-[3-(4-bromothiolan-3-yl)propyl]oxolane.
What is the SMILES notation for 2-[3-(4-bromothiolan-3-yl)propyl]oxolane?
The canonical SMILES for 2-[3-(4-bromothiolan-3-yl)propyl]oxolane is BrC1CSCC1CCCC1CCCO1.
What is the InChIKey of 2-[3-(4-bromothiolan-3-yl)propyl]oxolane?
The InChIKey is LWPYJEJBDAXBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrOS/c12-11-8-14-7-9(11)3-1-4-10-5-2-6-13-10/h9-11H,1-8H2.
What are the key properties of 2-[3-(4-bromothiolan-3-yl)propyl]oxolane?
2-[3-(4-bromothiolan-3-yl)propyl]oxolane has a molecular weight of 279.24 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromothiolan-3-yl)propyl]oxolane is sourced from PubChem (CID 83191072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).