3-[1-bromo-3-(5-methyloxolan-2-yl)propan-2-yl]thiolane 1,1-dioxide

C12H21BrO3S — CID 103142624

IUPAC3-[1-bromo-3-(5-methyloxolan-2-yl)propan-2-yl]thiolane 1,1-dioxide
SMILESCC1CCC(CC(CBr)C2CCS(=O)(=O)C2)O1
InChIInChI=1S/C12H21BrO3S/c1-9-2-3-12(16-9)6-11(7-13)10-4-5-17(14,15)8-10/h9-12H,2-8H2,1H3
InChIKeyRRDKJJVFKKCJIT-UHFFFAOYSA-N
MW325.27 g/mol
LogP2.39
Rot. Bonds4

About 3-[1-bromo-3-(5-methyloxolan-2-yl)propan-2-yl]thiolane 1,1-dioxide

3-[1-bromo-3-(5-methyloxolan-2-yl)propan-2-yl]thiolane 1,1-dioxide (PubChem CID 103142624) has the molecular formula C12H21BrO3S and a molecular weight of 325.27 g/mol. Its IUPAC name is 3-[1-bromo-3-(5-methyloxolan-2-yl)propan-2-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[1-bromo-3-(5-methyloxolan-2-yl)propan-2-yl]thiolane 1,1-dioxide
PubChem CID103142624
Molecular FormulaC12H21BrO3S
Molecular Weight325.27 g/mol
Exact Mass324.04
IUPAC Name3-[1-bromo-3-(5-methyloxolan-2-yl)propan-2-yl]thiolane 1,1-dioxide
SMILESCC1CCC(CC(CBr)C2CCS(=O)(=O)C2)O1
InChIInChI=1S/C12H21BrO3S/c1-9-2-3-12(16-9)6-11(7-13)10-4-5-17(14,15)8-10/h9-12H,2-8H2,1H3
InChIKeyRRDKJJVFKKCJIT-UHFFFAOYSA-N
XLogP2.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.27
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-Diethyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]furan 5,5-dioxide
CID 68010709
6-Propan-2-yl-2,3,3a,5,6,6a-hexahydrothieno[3,2-b]furan 4,4-dioxide
CID 118613128
4-[3-(3-Bromopropylsulfonyl)propoxy]-2,2,3,3-tetramethyldodecane
CID 152389962
3-[2-Methyl-3-(oxolan-2-yl)propyl]-4-propylthiolane 1,1-dioxide
CID 170153681
3-[Bromo(oxolan-3-yl)methyl]thiolane 1,1-dioxide
CID 61633362
3-[Bromo(oxan-3-yl)methyl]thiolane 1,1-dioxide
CID 63738774
3-[1-Bromo-3-(oxan-4-yl)propan-2-yl]thiolane 1,1-dioxide
CID 66047765
3-(1-Bromo-5-ethoxypentan-2-yl)thiolane 1,1-dioxide
CID 66047769
3-[1-Bromo-5-(oxolan-2-yl)pentan-2-yl]thiolane 1,1-dioxide
CID 66047770
3-[1-Bromo-4-(3-methylbutoxy)butan-2-yl]thiolane 1,1-dioxide
CID 66048209
3-[1-Bromo-3-(oxolan-2-yl)propan-2-yl]thiolane 1,1-dioxide
CID 66048423
3-(1-Bromo-4-propan-2-yloxybutan-2-yl)thiolane 1,1-dioxide
CID 66049947

Frequently Asked Questions

What is the IUPAC name of 3-[1-bromo-3-(5-methyloxolan-2-yl)propan-2-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[1-bromo-3-(5-methyloxolan-2-yl)propan-2-yl]thiolane 1,1-dioxide (CID 103142624) is 3-[1-bromo-3-(5-methyloxolan-2-yl)propan-2-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[1-bromo-3-(5-methyloxolan-2-yl)propan-2-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[1-bromo-3-(5-methyloxolan-2-yl)propan-2-yl]thiolane 1,1-dioxide is CC1CCC(CC(CBr)C2CCS(=O)(=O)C2)O1.
What is the InChIKey of 3-[1-bromo-3-(5-methyloxolan-2-yl)propan-2-yl]thiolane 1,1-dioxide?
The InChIKey is RRDKJJVFKKCJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrO3S/c1-9-2-3-12(16-9)6-11(7-13)10-4-5-17(14,15)8-10/h9-12H,2-8H2,1H3.
What are the key properties of 3-[1-bromo-3-(5-methyloxolan-2-yl)propan-2-yl]thiolane 1,1-dioxide?
3-[1-bromo-3-(5-methyloxolan-2-yl)propan-2-yl]thiolane 1,1-dioxide has a molecular weight of 325.27 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-bromo-3-(5-methyloxolan-2-yl)propan-2-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 103142624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).