1-bromo-3-(oxolan-2-ylmethylsulfanyl)propan-2-ol

C8H15BrO2S — CID 106493693

IUPAC1-bromo-3-(oxolan-2-ylmethylsulfanyl)propan-2-ol
SMILESOC(CBr)CSCC1CCCO1
InChIInChI=1S/C8H15BrO2S/c9-4-7(10)5-12-6-8-2-1-3-11-8/h7-8,10H,1-6H2
InChIKeyOAHHGGZZHXIVGZ-UHFFFAOYSA-N
MW255.18 g/mol
LogP1.65
Rot. Bonds5

About 1-bromo-3-(oxolan-2-ylmethylsulfanyl)propan-2-ol

1-bromo-3-(oxolan-2-ylmethylsulfanyl)propan-2-ol (PubChem CID 106493693) has the molecular formula C8H15BrO2S and a molecular weight of 255.18 g/mol. Its IUPAC name is 1-bromo-3-(oxolan-2-ylmethylsulfanyl)propan-2-ol.

Molecular Properties

Compound Name1-bromo-3-(oxolan-2-ylmethylsulfanyl)propan-2-ol
PubChem CID106493693
Molecular FormulaC8H15BrO2S
Molecular Weight255.18 g/mol
Exact Mass254.00
IUPAC Name1-bromo-3-(oxolan-2-ylmethylsulfanyl)propan-2-ol
SMILESOC(CBr)CSCC1CCCO1
InChIInChI=1S/C8H15BrO2S/c9-4-7(10)5-12-6-8-2-1-3-11-8/h7-8,10H,1-6H2
InChIKeyOAHHGGZZHXIVGZ-UHFFFAOYSA-N
XLogP1.65
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.18
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-bromo-3-(oxolan-2-ylmethylsulfanyl)propan-2-ol with MolForge

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

Launch Full Analysis

Related Compounds

2-(Oxolan-2-ylmethylsulfanyl)ethanol
CID 43393649
2-(5-Bromopentylsulfanylmethyl)oxolane
CID 106493701
2-(2-Bromoethylsulfanylmethyl)oxolane
CID 106493710
2-(3-Bromopropylsulfanylmethyl)oxolane
CID 106493711
2-(4-Bromobutylsulfanylmethyl)oxolane
CID 106493712
3-(5-Bromopentylsulfanyl)-2-methyloxolane
CID 107746808
1-Bromo-3-(2-methyloxolan-3-yl)sulfanylpropan-2-ol
CID 107746815
3-(3-Bromopropylsulfanyl)-2-methyloxolane
CID 107746834
3-(4-Bromobutylsulfanyl)-2-methyloxolane
CID 107746839
1-Bromo-3-(oxan-4-ylsulfanyl)propan-2-ol
CID 112561058
2-Bromo-1-(thiolan-2-yl)ethan-1-ol
CID 165685427

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(oxolan-2-ylmethylsulfanyl)propan-2-ol?
The IUPAC name of 1-bromo-3-(oxolan-2-ylmethylsulfanyl)propan-2-ol (CID 106493693) is 1-bromo-3-(oxolan-2-ylmethylsulfanyl)propan-2-ol.
What is the SMILES notation for 1-bromo-3-(oxolan-2-ylmethylsulfanyl)propan-2-ol?
The canonical SMILES for 1-bromo-3-(oxolan-2-ylmethylsulfanyl)propan-2-ol is OC(CBr)CSCC1CCCO1.
What is the InChIKey of 1-bromo-3-(oxolan-2-ylmethylsulfanyl)propan-2-ol?
The InChIKey is OAHHGGZZHXIVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BrO2S/c9-4-7(10)5-12-6-8-2-1-3-11-8/h7-8,10H,1-6H2.
What are the key properties of 1-bromo-3-(oxolan-2-ylmethylsulfanyl)propan-2-ol?
1-bromo-3-(oxolan-2-ylmethylsulfanyl)propan-2-ol has a molecular weight of 255.18 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(oxolan-2-ylmethylsulfanyl)propan-2-ol is sourced from PubChem (CID 106493693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).