3-(1-bromopropan-2-yl)thiolane

C7H13BrS — CID 165442425

IUPAC3-(1-bromopropan-2-yl)thiolane
SMILESCC(CBr)C1CCSC1
InChIInChI=1S/C7H13BrS/c1-6(4-8)7-2-3-9-5-7/h6-7H,2-5H2,1H3
InChIKeySIMXTWXRDQBLLK-UHFFFAOYSA-N
MW209.15 g/mol
LogP2.77
Rot. Bonds2

About 3-(1-bromopropan-2-yl)thiolane

3-(1-bromopropan-2-yl)thiolane (PubChem CID 165442425) has the molecular formula C7H13BrS and a molecular weight of 209.15 g/mol. Its IUPAC name is 3-(1-bromopropan-2-yl)thiolane.

Molecular Properties

Compound Name3-(1-bromopropan-2-yl)thiolane
PubChem CID165442425
Molecular FormulaC7H13BrS
Molecular Weight209.15 g/mol
Exact Mass207.99
IUPAC Name3-(1-bromopropan-2-yl)thiolane
SMILESCC(CBr)C1CCSC1
InChIInChI=1S/C7H13BrS/c1-6(4-8)7-2-3-9-5-7/h6-7H,2-5H2,1H3
InChIKeySIMXTWXRDQBLLK-UHFFFAOYSA-N
XLogP2.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.15
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-(1-bromopropan-2-yl)thiolane?
The IUPAC name of 3-(1-bromopropan-2-yl)thiolane (CID 165442425) is 3-(1-bromopropan-2-yl)thiolane.
What is the SMILES notation for 3-(1-bromopropan-2-yl)thiolane?
The canonical SMILES for 3-(1-bromopropan-2-yl)thiolane is CC(CBr)C1CCSC1.
What is the InChIKey of 3-(1-bromopropan-2-yl)thiolane?
The InChIKey is SIMXTWXRDQBLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrS/c1-6(4-8)7-2-3-9-5-7/h6-7H,2-5H2,1H3.
What are the key properties of 3-(1-bromopropan-2-yl)thiolane?
3-(1-bromopropan-2-yl)thiolane has a molecular weight of 209.15 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-bromopropan-2-yl)thiolane is sourced from PubChem (CID 165442425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).