2-[3-bromo-4-(thiolan-3-yl)phenyl]propan-1-ol

C13H17BrOS — CID 117485319

IUPAC2-[3-bromo-4-(thiolan-3-yl)phenyl]propan-1-ol
SMILESCC(CO)c1ccc(C2CCSC2)c(Br)c1
InChIInChI=1S/C13H17BrOS/c1-9(7-15)10-2-3-12(13(14)6-10)11-4-5-16-8-11/h2-3,6,9,11,15H,4-5,7-8H2,1H3
InChIKeyUXAZJEGKWTYQHR-UHFFFAOYSA-N
MW301.25 g/mol
LogP3.77
Rot. Bonds3

About 2-[3-bromo-4-(thiolan-3-yl)phenyl]propan-1-ol

2-[3-bromo-4-(thiolan-3-yl)phenyl]propan-1-ol (PubChem CID 117485319) has the molecular formula C13H17BrOS and a molecular weight of 301.25 g/mol. Its IUPAC name is 2-[3-bromo-4-(thiolan-3-yl)phenyl]propan-1-ol.

Molecular Properties

Compound Name2-[3-bromo-4-(thiolan-3-yl)phenyl]propan-1-ol
PubChem CID117485319
Molecular FormulaC13H17BrOS
Molecular Weight301.25 g/mol
Exact Mass300.02
IUPAC Name2-[3-bromo-4-(thiolan-3-yl)phenyl]propan-1-ol
SMILESCC(CO)c1ccc(C2CCSC2)c(Br)c1
InChIInChI=1S/C13H17BrOS/c1-9(7-15)10-2-3-12(13(14)6-10)11-4-5-16-8-11/h2-3,6,9,11,15H,4-5,7-8H2,1H3
InChIKeyUXAZJEGKWTYQHR-UHFFFAOYSA-N
XLogP3.77
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-methoxy-3-(thiolan-3-yloxy)phenyl]propan-1-ol
CID 117424833
2-[3-chloro-4-(thiolan-3-yloxy)phenyl]propan-1-ol
CID 117434756
2-(3-bromo-4-propan-2-ylphenyl)propan-1-ol
CID 105425131
1-(3-bromo-4-cyclohexylphenyl)ethanamine
CID 117453319
1-(3-bromo-4-cyclopentylphenyl)ethanamine
CID 83844709
3-bromo-4-(thian-4-yl)phenol
CID 84713621
2-[3-bromo-4-(fluoromethyl)phenyl]propan-1-ol
CID 117369450
(2S)-2-(3-cyclopropylphenyl)propan-1-ol
CID 129077577
1-[3-chloro-4-(thiolan-3-yl)phenyl]propan-2-ol
CID 117395491
3-(4-propan-2-ylphenyl)thiolane
CID 168806701
2-(4-bromo-3-fluorophenyl)propan-1-ol
CID 117337341
2-[3-methoxy-4-(thian-4-yloxy)phenyl]propan-1-ol
CID 117454015

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-(thiolan-3-yl)phenyl]propan-1-ol?
The IUPAC name of 2-[3-bromo-4-(thiolan-3-yl)phenyl]propan-1-ol (CID 117485319) is 2-[3-bromo-4-(thiolan-3-yl)phenyl]propan-1-ol.
What is the SMILES notation for 2-[3-bromo-4-(thiolan-3-yl)phenyl]propan-1-ol?
The canonical SMILES for 2-[3-bromo-4-(thiolan-3-yl)phenyl]propan-1-ol is CC(CO)c1ccc(C2CCSC2)c(Br)c1.
What is the InChIKey of 2-[3-bromo-4-(thiolan-3-yl)phenyl]propan-1-ol?
The InChIKey is UXAZJEGKWTYQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrOS/c1-9(7-15)10-2-3-12(13(14)6-10)11-4-5-16-8-11/h2-3,6,9,11,15H,4-5,7-8H2,1H3.
What are the key properties of 2-[3-bromo-4-(thiolan-3-yl)phenyl]propan-1-ol?
2-[3-bromo-4-(thiolan-3-yl)phenyl]propan-1-ol has a molecular weight of 301.25 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-4-(thiolan-3-yl)phenyl]propan-1-ol is sourced from PubChem (CID 117485319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).