(1R)-1-[5-bromo-2-(3-methylsulfanylpropoxy)phenyl]ethanol

C12H17BrO2S — CID 104863612

IUPAC(1R)-1-[5-bromo-2-(3-methylsulfanylpropoxy)phenyl]ethanol
SMILESCSCCCOc1ccc(Br)cc1[C@@H](C)O
InChIInChI=1S/C12H17BrO2S/c1-9(14)11-8-10(13)4-5-12(11)15-6-3-7-16-2/h4-5,8-9,14H,3,6-7H2,1-2H3/t9-/m1/s1
InChIKeyRYPDXDXNSSHODQ-SECBINFHSA-N
MW305.24 g/mol
LogP3.63
Rot. Bonds6

About (1R)-1-[5-bromo-2-(3-methylsulfanylpropoxy)phenyl]ethanol

(1R)-1-[5-bromo-2-(3-methylsulfanylpropoxy)phenyl]ethanol (PubChem CID 104863612) has the molecular formula C12H17BrO2S and a molecular weight of 305.24 g/mol. Its IUPAC name is (1R)-1-[5-bromo-2-(3-methylsulfanylpropoxy)phenyl]ethanol.

Molecular Properties

Compound Name(1R)-1-[5-bromo-2-(3-methylsulfanylpropoxy)phenyl]ethanol
PubChem CID104863612
Molecular FormulaC12H17BrO2S
Molecular Weight305.24 g/mol
Exact Mass304.01
IUPAC Name(1R)-1-[5-bromo-2-(3-methylsulfanylpropoxy)phenyl]ethanol
SMILESCSCCCOc1ccc(Br)cc1[C@@H](C)O
InChIInChI=1S/C12H17BrO2S/c1-9(14)11-8-10(13)4-5-12(11)15-6-3-7-16-2/h4-5,8-9,14H,3,6-7H2,1-2H3/t9-/m1/s1
InChIKeyRYPDXDXNSSHODQ-SECBINFHSA-N
XLogP3.63
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.24
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[5-bromo-2-(3-fluoropropoxy)phenyl]ethanol
CID 81113258
(1R)-1-[5-bromo-2-(3-fluoropropoxy)phenyl]ethanol
CID 81114812
1-(5-bromo-2-nonoxyphenyl)ethanol
CID 63533540
(1R)-1-(5-bromo-2-nonoxyphenyl)ethanol
CID 63532943
(1S)-1-(5-bromo-2-nonoxyphenyl)ethanol
CID 78944591
5-[4-bromo-2-(1-hydroxyethyl)phenoxy]pentanenitrile
CID 62378839
(1S)-1-[5-bromo-2-(2-methylsulfanylethoxy)phenyl]ethanamine
CID 104863285
(1R)-1-[5-bromo-2-(2-phenoxyethoxy)phenyl]ethanol
CID 63365910
(1R)-1-[5-bromo-2-(3,3,3-trifluoropropoxy)phenyl]ethanol
CID 78996570
(1S)-1-[5-bromo-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethanol
CID 104564070
(1R)-1-[5-bromo-2-(4-phenylbutoxy)phenyl]ethanol
CID 104893887
(1S)-1-[5-bromo-2-(methoxymethoxy)phenyl]ethanol
CID 79005339

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[5-bromo-2-(3-methylsulfanylpropoxy)phenyl]ethanol?
The IUPAC name of (1R)-1-[5-bromo-2-(3-methylsulfanylpropoxy)phenyl]ethanol (CID 104863612) is (1R)-1-[5-bromo-2-(3-methylsulfanylpropoxy)phenyl]ethanol.
What is the SMILES notation for (1R)-1-[5-bromo-2-(3-methylsulfanylpropoxy)phenyl]ethanol?
The canonical SMILES for (1R)-1-[5-bromo-2-(3-methylsulfanylpropoxy)phenyl]ethanol is CSCCCOc1ccc(Br)cc1[C@@H](C)O.
What is the InChIKey of (1R)-1-[5-bromo-2-(3-methylsulfanylpropoxy)phenyl]ethanol?
The InChIKey is RYPDXDXNSSHODQ-SECBINFHSA-N. The full InChI is InChI=1S/C12H17BrO2S/c1-9(14)11-8-10(13)4-5-12(11)15-6-3-7-16-2/h4-5,8-9,14H,3,6-7H2,1-2H3/t9-/m1/s1.
What are the key properties of (1R)-1-[5-bromo-2-(3-methylsulfanylpropoxy)phenyl]ethanol?
(1R)-1-[5-bromo-2-(3-methylsulfanylpropoxy)phenyl]ethanol has a molecular weight of 305.24 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[5-bromo-2-(3-methylsulfanylpropoxy)phenyl]ethanol is sourced from PubChem (CID 104863612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).