3-bromo-4-(2-methylpentoxy)thiolane 1,1-dioxide

C10H19BrO3S — CID 103285113

IUPAC3-bromo-4-(2-methylpentoxy)thiolane 1,1-dioxide
SMILESCCCC(C)COC1CS(=O)(=O)CC1Br
InChIInChI=1S/C10H19BrO3S/c1-3-4-8(2)5-14-10-7-15(12,13)6-9(10)11/h8-10H,3-7H2,1-2H3
InChIKeyNNLFOSTZTXTAQV-UHFFFAOYSA-N
MW299.23 g/mol
LogP2.00
Rot. Bonds5

About 3-bromo-4-(2-methylpentoxy)thiolane 1,1-dioxide

3-bromo-4-(2-methylpentoxy)thiolane 1,1-dioxide (PubChem CID 103285113) has the molecular formula C10H19BrO3S and a molecular weight of 299.23 g/mol. Its IUPAC name is 3-bromo-4-(2-methylpentoxy)thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-bromo-4-(2-methylpentoxy)thiolane 1,1-dioxide
PubChem CID103285113
Molecular FormulaC10H19BrO3S
Molecular Weight299.23 g/mol
Exact Mass298.02
IUPAC Name3-bromo-4-(2-methylpentoxy)thiolane 1,1-dioxide
SMILESCCCC(C)COC1CS(=O)(=O)CC1Br
InChIInChI=1S/C10H19BrO3S/c1-3-4-8(2)5-14-10-7-15(12,13)6-9(10)11/h8-10H,3-7H2,1-2H3
InChIKeyNNLFOSTZTXTAQV-UHFFFAOYSA-N
XLogP2.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.23
LogP ≤ 52.00
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

3-(2-Bromo-3-methoxypropyl)thiolane 1,1-dioxide
CID 62320384
4-[2-(Bromomethyl)pentylsulfonyl]oxane
CID 65013682
3-[1-Bromo-4-(3-methylbutoxy)butan-2-yl]thiolane 1,1-dioxide
CID 66048209
3-(1-Bromo-4-propan-2-yloxybutan-2-yl)thiolane 1,1-dioxide
CID 66049947
3-(1-Bromo-4-ethoxybutan-2-yl)thiolane 1,1-dioxide
CID 66050163
3-(1-Bromo-4-butoxybutan-2-yl)thiolane 1,1-dioxide
CID 66050384
3-(1-Bromo-4-methoxybutan-2-yl)thiolane 1,1-dioxide
CID 66050835
2-(3-Methylbutylsulfonylmethyl)oxolane
CID 78876919
3-[1-Bromo-2-(bromomethyl)-4-propan-2-yloxybutan-2-yl]thiolane 1,1-dioxide
CID 79453358
3-Bromo-4-(pentan-2-yloxy)-1lambda6-thiolane-1,1-dione
CID 102984532
3-(1-Bromo-3-ethoxypropan-2-yl)thiolane 1,1-dioxide
CID 103985140
3-(1-Bromo-3-methoxypropan-2-yl)thiolane 1,1-dioxide
CID 103985141

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-methylpentoxy)thiolane 1,1-dioxide?
The IUPAC name of 3-bromo-4-(2-methylpentoxy)thiolane 1,1-dioxide (CID 103285113) is 3-bromo-4-(2-methylpentoxy)thiolane 1,1-dioxide.
What is the SMILES notation for 3-bromo-4-(2-methylpentoxy)thiolane 1,1-dioxide?
The canonical SMILES for 3-bromo-4-(2-methylpentoxy)thiolane 1,1-dioxide is CCCC(C)COC1CS(=O)(=O)CC1Br.
What is the InChIKey of 3-bromo-4-(2-methylpentoxy)thiolane 1,1-dioxide?
The InChIKey is NNLFOSTZTXTAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BrO3S/c1-3-4-8(2)5-14-10-7-15(12,13)6-9(10)11/h8-10H,3-7H2,1-2H3.
What are the key properties of 3-bromo-4-(2-methylpentoxy)thiolane 1,1-dioxide?
3-bromo-4-(2-methylpentoxy)thiolane 1,1-dioxide has a molecular weight of 299.23 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-methylpentoxy)thiolane 1,1-dioxide is sourced from PubChem (CID 103285113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).