3-bromo-4-(3-methoxypropyl)thiolane

C8H15BrOS — CID 83190962

IUPAC3-bromo-4-(3-methoxypropyl)thiolane
SMILESCOCCCC1CSCC1Br
InChIInChI=1S/C8H15BrOS/c1-10-4-2-3-7-5-11-6-8(7)9/h7-8H,2-6H2,1H3
InChIKeySSPXWKYWKKHJMV-UHFFFAOYSA-N
MW239.18 g/mol
LogP2.54
Rot. Bonds4

About 3-bromo-4-(3-methoxypropyl)thiolane

3-bromo-4-(3-methoxypropyl)thiolane (PubChem CID 83190962) has the molecular formula C8H15BrOS and a molecular weight of 239.18 g/mol. Its IUPAC name is 3-bromo-4-(3-methoxypropyl)thiolane.

Molecular Properties

Compound Name3-bromo-4-(3-methoxypropyl)thiolane
PubChem CID83190962
Molecular FormulaC8H15BrOS
Molecular Weight239.18 g/mol
Exact Mass238.00
IUPAC Name3-bromo-4-(3-methoxypropyl)thiolane
SMILESCOCCCC1CSCC1Br
InChIInChI=1S/C8H15BrOS/c1-10-4-2-3-7-5-11-6-8(7)9/h7-8H,2-6H2,1H3
InChIKeySSPXWKYWKKHJMV-UHFFFAOYSA-N
XLogP2.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.18
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3-methoxypropyl)thiolane?
The IUPAC name of 3-bromo-4-(3-methoxypropyl)thiolane (CID 83190962) is 3-bromo-4-(3-methoxypropyl)thiolane.
What is the SMILES notation for 3-bromo-4-(3-methoxypropyl)thiolane?
The canonical SMILES for 3-bromo-4-(3-methoxypropyl)thiolane is COCCCC1CSCC1Br.
What is the InChIKey of 3-bromo-4-(3-methoxypropyl)thiolane?
The InChIKey is SSPXWKYWKKHJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BrOS/c1-10-4-2-3-7-5-11-6-8(7)9/h7-8H,2-6H2,1H3.
What are the key properties of 3-bromo-4-(3-methoxypropyl)thiolane?
3-bromo-4-(3-methoxypropyl)thiolane has a molecular weight of 239.18 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3-methoxypropyl)thiolane is sourced from PubChem (CID 83190962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).