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

C8H15BrO2S — CID 165442715

IUPAC2-(3-bromo-2-methylpropyl)thiolane 1,1-dioxide
SMILESCC(CBr)CC1CCCS1(=O)=O
InChIInChI=1S/C8H15BrO2S/c1-7(6-9)5-8-3-2-4-12(8,10)11/h7-8H,2-6H2,1H3
InChIKeyDOIFZFOIJNREDP-UHFFFAOYSA-N
MW255.18 g/mol
LogP1.98
Rot. Bonds3

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

2-(3-bromo-2-methylpropyl)thiolane 1,1-dioxide (PubChem CID 165442715) has the molecular formula C8H15BrO2S and a molecular weight of 255.18 g/mol. Its IUPAC name is 2-(3-bromo-2-methylpropyl)thiolane 1,1-dioxide.

Molecular Properties

Compound Name2-(3-bromo-2-methylpropyl)thiolane 1,1-dioxide
PubChem CID165442715
Molecular FormulaC8H15BrO2S
Molecular Weight255.18 g/mol
Exact Mass254.00
IUPAC Name2-(3-bromo-2-methylpropyl)thiolane 1,1-dioxide
SMILESCC(CBr)CC1CCCS1(=O)=O
InChIInChI=1S/C8H15BrO2S/c1-7(6-9)5-8-3-2-4-12(8,10)11/h7-8H,2-6H2,1H3
InChIKeyDOIFZFOIJNREDP-UHFFFAOYSA-N
XLogP1.98
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.18
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-phenylpropyl)thiolane 1,1-dioxide
CID 70637114
2-amino-3-(1,1-dioxothiolan-2-yl)propanamide
CID 165485039
(1,1-dioxothiolan-2-yl)methanamine
CID 55289628
4-(1,1-dioxothiolan-2-yl)-3,3-difluorobutan-2-ol
CID 105485479
(3-bromo-2-methylpropyl)cyclohexane
CID 64670797
N-[(1,1-dioxothiolan-2-yl)methyl]-3-propan-2-ylcyclobutan-1-amine
CID 103562120
N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine
CID 81039627
2-(2-methylprop-1-enoxymethyl)thiolane 1,1-dioxide
CID 176603340
N-[(1,1-dioxothiolan-2-yl)methyl]-2-(propan-2-ylamino)acetamide
CID 81038798
N-[(1,1-dioxothiolan-2-yl)methyl]-1-methylsulfonylpropan-2-amine
CID 81039564
N-butan-2-yl-2-[(1,1-dioxothiolan-2-yl)methylamino]propanamide
CID 81040006
N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-2-ethylbutan-1-amine
CID 97053070

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-methylpropyl)thiolane 1,1-dioxide?
The IUPAC name of 2-(3-bromo-2-methylpropyl)thiolane 1,1-dioxide (CID 165442715) is 2-(3-bromo-2-methylpropyl)thiolane 1,1-dioxide.
What is the SMILES notation for 2-(3-bromo-2-methylpropyl)thiolane 1,1-dioxide?
The canonical SMILES for 2-(3-bromo-2-methylpropyl)thiolane 1,1-dioxide is CC(CBr)CC1CCCS1(=O)=O.
What is the InChIKey of 2-(3-bromo-2-methylpropyl)thiolane 1,1-dioxide?
The InChIKey is DOIFZFOIJNREDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BrO2S/c1-7(6-9)5-8-3-2-4-12(8,10)11/h7-8H,2-6H2,1H3.
What are the key properties of 2-(3-bromo-2-methylpropyl)thiolane 1,1-dioxide?
2-(3-bromo-2-methylpropyl)thiolane 1,1-dioxide has a molecular weight of 255.18 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-methylpropyl)thiolane 1,1-dioxide is sourced from PubChem (CID 165442715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).