3-(1-bromo-3-methoxy-2-methylpropyl)thiolane 1,1-dioxide

C9H17BrO3S — CID 116502788

IUPAC3-(1-bromo-3-methoxy-2-methylpropyl)thiolane 1,1-dioxide
SMILESCOCC(C)C(Br)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H17BrO3S/c1-7(5-13-2)9(10)8-3-4-14(11,12)6-8/h7-9H,3-6H2,1-2H3
InChIKeyMGEWVZUEMWXCKI-UHFFFAOYSA-N
MW285.20 g/mol
LogP1.47
Rot. Bonds4

About 3-(1-bromo-3-methoxy-2-methylpropyl)thiolane 1,1-dioxide

3-(1-bromo-3-methoxy-2-methylpropyl)thiolane 1,1-dioxide (PubChem CID 116502788) has the molecular formula C9H17BrO3S and a molecular weight of 285.20 g/mol. Its IUPAC name is 3-(1-bromo-3-methoxy-2-methylpropyl)thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-(1-bromo-3-methoxy-2-methylpropyl)thiolane 1,1-dioxide
PubChem CID116502788
Molecular FormulaC9H17BrO3S
Molecular Weight285.20 g/mol
Exact Mass284.01
IUPAC Name3-(1-bromo-3-methoxy-2-methylpropyl)thiolane 1,1-dioxide
SMILESCOCC(C)C(Br)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H17BrO3S/c1-7(5-13-2)9(10)8-3-4-14(11,12)6-8/h7-9H,3-6H2,1-2H3
InChIKeyMGEWVZUEMWXCKI-UHFFFAOYSA-N
XLogP1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.20
LogP ≤ 51.47
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

2-(1,1-dioxothiolan-3-yl)-3-methoxypropan-1-amine
CID 103984175
2-(1,1-dioxothiolan-3-yl)-3-methoxypropanoic acid
CID 103975911
methyl 2-(1,1-dioxothiolan-3-yl)-3-methoxypropanoate
CID 117238483
O-[1-(1,1-dioxothiolan-3-yl)ethyl]hydroxylamine
CID 117104622
2-(1,1-dioxothiolan-3-yl)-6-methoxy-N-methylhexan-1-amine
CID 113437124
3-[1-bromo-2-(4-methoxyphenyl)ethyl]thiolane 1,1-dioxide
CID 64904387
2-(1,1-dioxothiolan-3-yl)-4-(2-methoxyethoxy)butan-1-ol
CID 66024520
2-(1,1-dioxothiolan-3-yl)propanoic acid
CID 57370502
2-(1,1-dioxothiolan-3-yl)-2-methoxyacetaldehyde
CID 115019035
1-(1,1-dioxothiolan-3-yl)-N-methyl-2-propoxyethanamine
CID 115336717
O-[2-(1,1-dioxothiolan-3-yl)-2-fluoroethyl]hydroxylamine
CID 115020988
3-(1,1-dioxothiolan-3-yl)-4-methylpentan-2-ol
CID 62913879

Frequently Asked Questions

What is the IUPAC name of 3-(1-bromo-3-methoxy-2-methylpropyl)thiolane 1,1-dioxide?
The IUPAC name of 3-(1-bromo-3-methoxy-2-methylpropyl)thiolane 1,1-dioxide (CID 116502788) is 3-(1-bromo-3-methoxy-2-methylpropyl)thiolane 1,1-dioxide.
What is the SMILES notation for 3-(1-bromo-3-methoxy-2-methylpropyl)thiolane 1,1-dioxide?
The canonical SMILES for 3-(1-bromo-3-methoxy-2-methylpropyl)thiolane 1,1-dioxide is COCC(C)C(Br)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(1-bromo-3-methoxy-2-methylpropyl)thiolane 1,1-dioxide?
The InChIKey is MGEWVZUEMWXCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrO3S/c1-7(5-13-2)9(10)8-3-4-14(11,12)6-8/h7-9H,3-6H2,1-2H3.
What are the key properties of 3-(1-bromo-3-methoxy-2-methylpropyl)thiolane 1,1-dioxide?
3-(1-bromo-3-methoxy-2-methylpropyl)thiolane 1,1-dioxide has a molecular weight of 285.20 g/mol, XLogP of 1.47, 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-methoxy-2-methylpropyl)thiolane 1,1-dioxide is sourced from PubChem (CID 116502788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).