2-(2-bromophenyl)sulfanyl-1-(2-methylthiophen-3-yl)ethanol

C13H13BrOS2 — CID 102831393

IUPAC2-(2-bromophenyl)sulfanyl-1-(2-methylthiophen-3-yl)ethanol
SMILESCc1sccc1C(O)CSc1ccccc1Br
InChIInChI=1S/C13H13BrOS2/c1-9-10(6-7-16-9)12(15)8-17-13-5-3-2-4-11(13)14/h2-7,12,15H,8H2,1H3
InChIKeyRBBKSIWIAJXSMV-UHFFFAOYSA-N
MW329.28 g/mol
LogP4.64
Rot. Bonds4

About 2-(2-bromophenyl)sulfanyl-1-(2-methylthiophen-3-yl)ethanol

2-(2-bromophenyl)sulfanyl-1-(2-methylthiophen-3-yl)ethanol (PubChem CID 102831393) has the molecular formula C13H13BrOS2 and a molecular weight of 329.28 g/mol. Its IUPAC name is 2-(2-bromophenyl)sulfanyl-1-(2-methylthiophen-3-yl)ethanol.

Molecular Properties

Compound Name2-(2-bromophenyl)sulfanyl-1-(2-methylthiophen-3-yl)ethanol
PubChem CID102831393
Molecular FormulaC13H13BrOS2
Molecular Weight329.28 g/mol
Exact Mass327.96
IUPAC Name2-(2-bromophenyl)sulfanyl-1-(2-methylthiophen-3-yl)ethanol
SMILESCc1sccc1C(O)CSc1ccccc1Br
InChIInChI=1S/C13H13BrOS2/c1-9-10(6-7-16-9)12(15)8-17-13-5-3-2-4-11(13)14/h2-7,12,15H,8H2,1H3
InChIKeyRBBKSIWIAJXSMV-UHFFFAOYSA-N
XLogP4.64
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)sulfanyl-1-(2-methylthiophen-3-yl)ethanol?
The IUPAC name of 2-(2-bromophenyl)sulfanyl-1-(2-methylthiophen-3-yl)ethanol (CID 102831393) is 2-(2-bromophenyl)sulfanyl-1-(2-methylthiophen-3-yl)ethanol.
What is the SMILES notation for 2-(2-bromophenyl)sulfanyl-1-(2-methylthiophen-3-yl)ethanol?
The canonical SMILES for 2-(2-bromophenyl)sulfanyl-1-(2-methylthiophen-3-yl)ethanol is Cc1sccc1C(O)CSc1ccccc1Br.
What is the InChIKey of 2-(2-bromophenyl)sulfanyl-1-(2-methylthiophen-3-yl)ethanol?
The InChIKey is RBBKSIWIAJXSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrOS2/c1-9-10(6-7-16-9)12(15)8-17-13-5-3-2-4-11(13)14/h2-7,12,15H,8H2,1H3.
What are the key properties of 2-(2-bromophenyl)sulfanyl-1-(2-methylthiophen-3-yl)ethanol?
2-(2-bromophenyl)sulfanyl-1-(2-methylthiophen-3-yl)ethanol has a molecular weight of 329.28 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)sulfanyl-1-(2-methylthiophen-3-yl)ethanol is sourced from PubChem (CID 102831393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).