(1S)-1-[2-bromo-4-(3-methylphenyl)sulfanylphenyl]ethanol

C15H15BrOS — CID 114070081

IUPAC(1S)-1-[2-bromo-4-(3-methylphenyl)sulfanylphenyl]ethanol
SMILESCc1cccc(Sc2ccc([C@H](C)O)c(Br)c2)c1
InChIInChI=1S/C15H15BrOS/c1-10-4-3-5-12(8-10)18-13-6-7-14(11(2)17)15(16)9-13/h3-9,11,17H,1-2H3/t11-/m0/s1
InChIKeyZDZXHMWMHDFLJZ-NSHDSACASA-N
MW323.26 g/mol
LogP4.96
Rot. Bonds3

About (1S)-1-[2-bromo-4-(3-methylphenyl)sulfanylphenyl]ethanol

(1S)-1-[2-bromo-4-(3-methylphenyl)sulfanylphenyl]ethanol (PubChem CID 114070081) has the molecular formula C15H15BrOS and a molecular weight of 323.26 g/mol. Its IUPAC name is (1S)-1-[2-bromo-4-(3-methylphenyl)sulfanylphenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[2-bromo-4-(3-methylphenyl)sulfanylphenyl]ethanol
PubChem CID114070081
Molecular FormulaC15H15BrOS
Molecular Weight323.26 g/mol
Exact Mass322.00
IUPAC Name(1S)-1-[2-bromo-4-(3-methylphenyl)sulfanylphenyl]ethanol
SMILESCc1cccc(Sc2ccc([C@H](C)O)c(Br)c2)c1
InChIInChI=1S/C15H15BrOS/c1-10-4-3-5-12(8-10)18-13-6-7-14(11(2)17)15(16)9-13/h3-9,11,17H,1-2H3/t11-/m0/s1
InChIKeyZDZXHMWMHDFLJZ-NSHDSACASA-N
XLogP4.96
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.26
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-bromo-2-(3-methylphenyl)sulfanylphenyl]ethanol
CID 82972642
(1R)-1-[2-bromo-4-(3-methylphenoxy)phenyl]ethanol
CID 114069921
1-methyl-3-(4-methylphenyl)sulfanylbenzene;1-methyl-4-(4-methylphenyl)sulfanylbenzene
CID 143856903
1,2-bis[(3-methylphenyl)sulfanyl]benzene
CID 58715664
1-[4-bromo-2-(3-methylphenyl)sulfanylphenyl]-N-methylethanamine
CID 82969145
[2-bromo-6-(3-methylphenyl)sulfanylphenyl]methanamine
CID 114884661
1-[3-bromo-4-(3-methylphenyl)sulfanylphenyl]-N-methylethanamine
CID 63534064
1-(3-methylphenyl)sulfanylpropan-2-ol
CID 61244165
1-(2-naphthalen-2-ylsulfanyl-4-phenylsulfanylphenyl)ethanol
CID 151731354
(1S)-1-[5-(3-methylphenyl)sulfanyl-2-pyridinyl]ethanamine
CID 83124060
(1S)-1-(2-bromophenyl)ethanol
CID 6950331
(1S)-1-(2-bromophenyl)ethanol
CID 139073913

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-bromo-4-(3-methylphenyl)sulfanylphenyl]ethanol?
The IUPAC name of (1S)-1-[2-bromo-4-(3-methylphenyl)sulfanylphenyl]ethanol (CID 114070081) is (1S)-1-[2-bromo-4-(3-methylphenyl)sulfanylphenyl]ethanol.
What is the SMILES notation for (1S)-1-[2-bromo-4-(3-methylphenyl)sulfanylphenyl]ethanol?
The canonical SMILES for (1S)-1-[2-bromo-4-(3-methylphenyl)sulfanylphenyl]ethanol is Cc1cccc(Sc2ccc([C@H](C)O)c(Br)c2)c1.
What is the InChIKey of (1S)-1-[2-bromo-4-(3-methylphenyl)sulfanylphenyl]ethanol?
The InChIKey is ZDZXHMWMHDFLJZ-NSHDSACASA-N. The full InChI is InChI=1S/C15H15BrOS/c1-10-4-3-5-12(8-10)18-13-6-7-14(11(2)17)15(16)9-13/h3-9,11,17H,1-2H3/t11-/m0/s1.
What are the key properties of (1S)-1-[2-bromo-4-(3-methylphenyl)sulfanylphenyl]ethanol?
(1S)-1-[2-bromo-4-(3-methylphenyl)sulfanylphenyl]ethanol has a molecular weight of 323.26 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-bromo-4-(3-methylphenyl)sulfanylphenyl]ethanol is sourced from PubChem (CID 114070081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).