3-bromo-4-(1-methoxy-3-methylbutan-2-yl)oxythiolane 1,1-dioxide

C10H19BrO4S — CID 165486059

IUPAC3-bromo-4-(1-methoxy-3-methylbutan-2-yl)oxythiolane 1,1-dioxide
SMILESCOCC(OC1CS(=O)(=O)CC1Br)C(C)C
InChIInChI=1S/C10H19BrO4S/c1-7(2)9(4-14-3)15-10-6-16(12,13)5-8(10)11/h7-10H,4-6H2,1-3H3
InChIKeyVXSOOSDTXQBTLI-UHFFFAOYSA-N
MW315.23 g/mol
LogP1.23
Rot. Bonds5

About 3-bromo-4-(1-methoxy-3-methylbutan-2-yl)oxythiolane 1,1-dioxide

3-bromo-4-(1-methoxy-3-methylbutan-2-yl)oxythiolane 1,1-dioxide (PubChem CID 165486059) has the molecular formula C10H19BrO4S and a molecular weight of 315.23 g/mol. Its IUPAC name is 3-bromo-4-(1-methoxy-3-methylbutan-2-yl)oxythiolane 1,1-dioxide.

Molecular Properties

Compound Name3-bromo-4-(1-methoxy-3-methylbutan-2-yl)oxythiolane 1,1-dioxide
PubChem CID165486059
Molecular FormulaC10H19BrO4S
Molecular Weight315.23 g/mol
Exact Mass314.02
IUPAC Name3-bromo-4-(1-methoxy-3-methylbutan-2-yl)oxythiolane 1,1-dioxide
SMILESCOCC(OC1CS(=O)(=O)CC1Br)C(C)C
InChIInChI=1S/C10H19BrO4S/c1-7(2)9(4-14-3)15-10-6-16(12,13)5-8(10)11/h7-10H,4-6H2,1-3H3
InChIKeyVXSOOSDTXQBTLI-UHFFFAOYSA-N
XLogP1.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.23
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-bromo-4-(1-methoxy-3-methylbutan-2-yl)oxythiolane 1,1-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(1-methoxy-3-methylbutan-2-yl)oxythiolane 1,1-dioxide?
The IUPAC name of 3-bromo-4-(1-methoxy-3-methylbutan-2-yl)oxythiolane 1,1-dioxide (CID 165486059) is 3-bromo-4-(1-methoxy-3-methylbutan-2-yl)oxythiolane 1,1-dioxide.
What is the SMILES notation for 3-bromo-4-(1-methoxy-3-methylbutan-2-yl)oxythiolane 1,1-dioxide?
The canonical SMILES for 3-bromo-4-(1-methoxy-3-methylbutan-2-yl)oxythiolane 1,1-dioxide is COCC(OC1CS(=O)(=O)CC1Br)C(C)C.
What is the InChIKey of 3-bromo-4-(1-methoxy-3-methylbutan-2-yl)oxythiolane 1,1-dioxide?
The InChIKey is VXSOOSDTXQBTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BrO4S/c1-7(2)9(4-14-3)15-10-6-16(12,13)5-8(10)11/h7-10H,4-6H2,1-3H3.
What are the key properties of 3-bromo-4-(1-methoxy-3-methylbutan-2-yl)oxythiolane 1,1-dioxide?
3-bromo-4-(1-methoxy-3-methylbutan-2-yl)oxythiolane 1,1-dioxide has a molecular weight of 315.23 g/mol, XLogP of 1.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(1-methoxy-3-methylbutan-2-yl)oxythiolane 1,1-dioxide is sourced from PubChem (CID 165486059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).