3-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]sulfanylbutan-2-ol

C12H17BrO2S — CID 107772323

IUPAC3-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]sulfanylbutan-2-ol
SMILESCC(O)C(C)Sc1ccc([C@@H](C)O)cc1Br
InChIInChI=1S/C12H17BrO2S/c1-7(14)9(3)16-12-5-4-10(8(2)15)6-11(12)13/h4-9,14-15H,1-3H3/t7?,8-,9?/m1/s1
InChIKeyVRRXGTKTAKWKAX-QJAFJHJLSA-N
MW305.24 g/mol
LogP3.36
Rot. Bonds4

About 3-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]sulfanylbutan-2-ol

3-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]sulfanylbutan-2-ol (PubChem CID 107772323) has the molecular formula C12H17BrO2S and a molecular weight of 305.24 g/mol. Its IUPAC name is 3-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]sulfanylbutan-2-ol.

Molecular Properties

Compound Name3-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]sulfanylbutan-2-ol
PubChem CID107772323
Molecular FormulaC12H17BrO2S
Molecular Weight305.24 g/mol
Exact Mass304.01
IUPAC Name3-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]sulfanylbutan-2-ol
SMILESCC(O)C(C)Sc1ccc([C@@H](C)O)cc1Br
InChIInChI=1S/C12H17BrO2S/c1-7(14)9(3)16-12-5-4-10(8(2)15)6-11(12)13/h4-9,14-15H,1-3H3/t7?,8-,9?/m1/s1
InChIKeyVRRXGTKTAKWKAX-QJAFJHJLSA-N
XLogP3.36
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.24
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-(3-bromo-4-propan-2-ylsulfanylphenyl)ethanol
CID 78951403
3-[2-chloro-4-(1-hydroxyethyl)phenyl]sulfanylbutan-2-ol
CID 107772304
1-(3-bromo-4-ethylsulfanylphenyl)ethanol
CID 63813802
(1R)-1-(3-bromo-4-pyrimidin-2-ylsulfanylphenyl)ethanol
CID 78952023
1-[3-bromo-4-(4-methylphenyl)sulfanylphenyl]ethanol
CID 63814435
3-[2-bromo-4-(1-hydroxyethyl)phenyl]sulfanyl-2-methylpropan-1-ol
CID 66103220
(1R)-1-(3-bromo-4-chlorophenyl)ethanol
CID 112756230
1-[3-bromo-4-(2,5-dimethylphenyl)sulfanylphenyl]ethanol
CID 63814157
(1S)-1-[3-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylphenyl]ethanol
CID 65041045
1-[3-bromo-4-[(4-chlorophenyl)methylsulfanyl]phenyl]ethanol
CID 114792436
2-amino-1-(3-bromo-4-propan-2-ylsulfanylphenyl)ethanol
CID 117468734
3-[(3-bromo-4-pyridinyl)sulfanyl]butan-2-ol
CID 107771144

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]sulfanylbutan-2-ol?
The IUPAC name of 3-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]sulfanylbutan-2-ol (CID 107772323) is 3-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]sulfanylbutan-2-ol.
What is the SMILES notation for 3-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]sulfanylbutan-2-ol?
The canonical SMILES for 3-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]sulfanylbutan-2-ol is CC(O)C(C)Sc1ccc([C@@H](C)O)cc1Br.
What is the InChIKey of 3-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]sulfanylbutan-2-ol?
The InChIKey is VRRXGTKTAKWKAX-QJAFJHJLSA-N. The full InChI is InChI=1S/C12H17BrO2S/c1-7(14)9(3)16-12-5-4-10(8(2)15)6-11(12)13/h4-9,14-15H,1-3H3/t7?,8-,9?/m1/s1.
What are the key properties of 3-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]sulfanylbutan-2-ol?
3-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]sulfanylbutan-2-ol has a molecular weight of 305.24 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]sulfanylbutan-2-ol is sourced from PubChem (CID 107772323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).