1-(3-bromo-4-ethylsulfanylphenyl)ethanol

C10H13BrOS — CID 63813802

IUPAC1-(3-bromo-4-ethylsulfanylphenyl)ethanol
SMILESCCSc1ccc(C(C)O)cc1Br
InChIInChI=1S/C10H13BrOS/c1-3-13-10-5-4-8(7(2)12)6-9(10)11/h4-7,12H,3H2,1-2H3
InChIKeyKKVMCSFKRVQFDT-UHFFFAOYSA-N
MW261.18 g/mol
LogP3.61
Rot. Bonds3

About 1-(3-bromo-4-ethylsulfanylphenyl)ethanol

1-(3-bromo-4-ethylsulfanylphenyl)ethanol (PubChem CID 63813802) has the molecular formula C10H13BrOS and a molecular weight of 261.18 g/mol. Its IUPAC name is 1-(3-bromo-4-ethylsulfanylphenyl)ethanol.

Molecular Properties

Compound Name1-(3-bromo-4-ethylsulfanylphenyl)ethanol
PubChem CID63813802
Molecular FormulaC10H13BrOS
Molecular Weight261.18 g/mol
Exact Mass259.99
IUPAC Name1-(3-bromo-4-ethylsulfanylphenyl)ethanol
SMILESCCSc1ccc(C(C)O)cc1Br
InChIInChI=1S/C10H13BrOS/c1-3-13-10-5-4-8(7(2)12)6-9(10)11/h4-7,12H,3H2,1-2H3
InChIKeyKKVMCSFKRVQFDT-UHFFFAOYSA-N
XLogP3.61
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.18
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-bromo-4-(1-hydroxyethyl)phenyl]sulfanyl-2-methylpropan-1-ol
CID 66103220
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3-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]sulfanylbutan-2-ol
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1-[3-bromo-4-[(4-chlorophenyl)methylsulfanyl]phenyl]ethanol
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(1R)-1-(3-bromo-4-pyrimidin-2-ylsulfanylphenyl)ethanol
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1-[3-bromo-4-(4-methylphenyl)sulfanylphenyl]ethanol
CID 63814435
(1S)-1-[3-bromo-4-(diethylamino)phenyl]ethanol
CID 78939147
(1R)-1-(4-ethylsulfanyl-3-nitrophenyl)ethanol
CID 78951818
(1R)-1-(3-bromo-4-chlorophenyl)ethanol
CID 112756230
(3-bromo-4-ethylsulfanylphenyl)methanamine
CID 82810180
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

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-ethylsulfanylphenyl)ethanol?
The IUPAC name of 1-(3-bromo-4-ethylsulfanylphenyl)ethanol (CID 63813802) is 1-(3-bromo-4-ethylsulfanylphenyl)ethanol.
What is the SMILES notation for 1-(3-bromo-4-ethylsulfanylphenyl)ethanol?
The canonical SMILES for 1-(3-bromo-4-ethylsulfanylphenyl)ethanol is CCSc1ccc(C(C)O)cc1Br.
What is the InChIKey of 1-(3-bromo-4-ethylsulfanylphenyl)ethanol?
The InChIKey is KKVMCSFKRVQFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrOS/c1-3-13-10-5-4-8(7(2)12)6-9(10)11/h4-7,12H,3H2,1-2H3.
What are the key properties of 1-(3-bromo-4-ethylsulfanylphenyl)ethanol?
1-(3-bromo-4-ethylsulfanylphenyl)ethanol has a molecular weight of 261.18 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-ethylsulfanylphenyl)ethanol is sourced from PubChem (CID 63813802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).