3-[2-bromo-4-(1-hydroxyethyl)phenyl]sulfanyl-2-methylpropan-1-ol

C12H17BrO2S — CID 66103220

IUPAC3-[2-bromo-4-(1-hydroxyethyl)phenyl]sulfanyl-2-methylpropan-1-ol
SMILESCC(CO)CSc1ccc(C(C)O)cc1Br
InChIInChI=1S/C12H17BrO2S/c1-8(6-14)7-16-12-4-3-10(9(2)15)5-11(12)13/h3-5,8-9,14-15H,6-7H2,1-2H3
InChIKeyDSTXULAXFXKCRS-UHFFFAOYSA-N
MW305.24 g/mol
LogP3.22
Rot. Bonds5

About 3-[2-bromo-4-(1-hydroxyethyl)phenyl]sulfanyl-2-methylpropan-1-ol

3-[2-bromo-4-(1-hydroxyethyl)phenyl]sulfanyl-2-methylpropan-1-ol (PubChem CID 66103220) has the molecular formula C12H17BrO2S and a molecular weight of 305.24 g/mol. Its IUPAC name is 3-[2-bromo-4-(1-hydroxyethyl)phenyl]sulfanyl-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-[2-bromo-4-(1-hydroxyethyl)phenyl]sulfanyl-2-methylpropan-1-ol
PubChem CID66103220
Molecular FormulaC12H17BrO2S
Molecular Weight305.24 g/mol
Exact Mass304.01
IUPAC Name3-[2-bromo-4-(1-hydroxyethyl)phenyl]sulfanyl-2-methylpropan-1-ol
SMILESCC(CO)CSc1ccc(C(C)O)cc1Br
InChIInChI=1S/C12H17BrO2S/c1-8(6-14)7-16-12-4-3-10(9(2)15)5-11(12)13/h3-5,8-9,14-15H,6-7H2,1-2H3
InChIKeyDSTXULAXFXKCRS-UHFFFAOYSA-N
XLogP3.22
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.24
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-4-ethylsulfanylphenyl)ethanol
CID 63813802
(1R)-1-(3-bromo-4-propan-2-ylsulfanylphenyl)ethanol
CID 78951403
3-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]sulfanylbutan-2-ol
CID 107772323
1-[3-bromo-4-[(4-chlorophenyl)methylsulfanyl]phenyl]ethanol
CID 114792436
1-(2-bromo-4-methylphenyl)sulfanylpropan-2-ol
CID 22247689
2-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]propan-1-ol
CID 104552647
(1R)-1-(3-bromo-4-pyrimidin-2-ylsulfanylphenyl)ethanol
CID 78952023
1-[3-bromo-4-(4-methylphenyl)sulfanylphenyl]ethanol
CID 63814435
3-(4-amino-2-fluorophenyl)sulfanyl-2-methylpropan-1-ol
CID 66103511
1-[4-bromo-3-(hydroxymethyl)phenyl]ethanol
CID 174370135
3-[4-(1-aminoethyl)-2-fluorophenyl]sulfanyl-2-methylpropan-1-ol
CID 66104063
(1R)-1-(3-bromo-4-chlorophenyl)ethanol
CID 112756230

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-4-(1-hydroxyethyl)phenyl]sulfanyl-2-methylpropan-1-ol?
The IUPAC name of 3-[2-bromo-4-(1-hydroxyethyl)phenyl]sulfanyl-2-methylpropan-1-ol (CID 66103220) is 3-[2-bromo-4-(1-hydroxyethyl)phenyl]sulfanyl-2-methylpropan-1-ol.
What is the SMILES notation for 3-[2-bromo-4-(1-hydroxyethyl)phenyl]sulfanyl-2-methylpropan-1-ol?
The canonical SMILES for 3-[2-bromo-4-(1-hydroxyethyl)phenyl]sulfanyl-2-methylpropan-1-ol is CC(CO)CSc1ccc(C(C)O)cc1Br.
What is the InChIKey of 3-[2-bromo-4-(1-hydroxyethyl)phenyl]sulfanyl-2-methylpropan-1-ol?
The InChIKey is DSTXULAXFXKCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO2S/c1-8(6-14)7-16-12-4-3-10(9(2)15)5-11(12)13/h3-5,8-9,14-15H,6-7H2,1-2H3.
What are the key properties of 3-[2-bromo-4-(1-hydroxyethyl)phenyl]sulfanyl-2-methylpropan-1-ol?
3-[2-bromo-4-(1-hydroxyethyl)phenyl]sulfanyl-2-methylpropan-1-ol has a molecular weight of 305.24 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-4-(1-hydroxyethyl)phenyl]sulfanyl-2-methylpropan-1-ol is sourced from PubChem (CID 66103220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).