2-(3-bromophenyl)sulfanyl-1-(2,3-dihydrofuran-5-yl)ethanol

C12H13BrO2S — CID 102654730

IUPAC2-(3-bromophenyl)sulfanyl-1-(2,3-dihydrofuran-5-yl)ethanol
SMILESOC(CSc1cccc(Br)c1)C1=CCCO1
InChIInChI=1S/C12H13BrO2S/c13-9-3-1-4-10(7-9)16-8-11(14)12-5-2-6-15-12/h1,3-5,7,11,14H,2,6,8H2
InChIKeyNZEOXYYWLMXYRO-UHFFFAOYSA-N
MW301.20 g/mol
LogP3.21
Rot. Bonds4

About 2-(3-bromophenyl)sulfanyl-1-(2,3-dihydrofuran-5-yl)ethanol

2-(3-bromophenyl)sulfanyl-1-(2,3-dihydrofuran-5-yl)ethanol (PubChem CID 102654730) has the molecular formula C12H13BrO2S and a molecular weight of 301.20 g/mol. Its IUPAC name is 2-(3-bromophenyl)sulfanyl-1-(2,3-dihydrofuran-5-yl)ethanol.

Molecular Properties

Compound Name2-(3-bromophenyl)sulfanyl-1-(2,3-dihydrofuran-5-yl)ethanol
PubChem CID102654730
Molecular FormulaC12H13BrO2S
Molecular Weight301.20 g/mol
Exact Mass299.98
IUPAC Name2-(3-bromophenyl)sulfanyl-1-(2,3-dihydrofuran-5-yl)ethanol
SMILESOC(CSc1cccc(Br)c1)C1=CCCO1
InChIInChI=1S/C12H13BrO2S/c13-9-3-1-4-10(7-9)16-8-11(14)12-5-2-6-15-12/h1,3-5,7,11,14H,2,6,8H2
InChIKeyNZEOXYYWLMXYRO-UHFFFAOYSA-N
XLogP3.21
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.20
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)sulfanyl-1-(2,3-dihydrofuran-5-yl)ethanol?
The IUPAC name of 2-(3-bromophenyl)sulfanyl-1-(2,3-dihydrofuran-5-yl)ethanol (CID 102654730) is 2-(3-bromophenyl)sulfanyl-1-(2,3-dihydrofuran-5-yl)ethanol.
What is the SMILES notation for 2-(3-bromophenyl)sulfanyl-1-(2,3-dihydrofuran-5-yl)ethanol?
The canonical SMILES for 2-(3-bromophenyl)sulfanyl-1-(2,3-dihydrofuran-5-yl)ethanol is OC(CSc1cccc(Br)c1)C1=CCCO1.
What is the InChIKey of 2-(3-bromophenyl)sulfanyl-1-(2,3-dihydrofuran-5-yl)ethanol?
The InChIKey is NZEOXYYWLMXYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO2S/c13-9-3-1-4-10(7-9)16-8-11(14)12-5-2-6-15-12/h1,3-5,7,11,14H,2,6,8H2.
What are the key properties of 2-(3-bromophenyl)sulfanyl-1-(2,3-dihydrofuran-5-yl)ethanol?
2-(3-bromophenyl)sulfanyl-1-(2,3-dihydrofuran-5-yl)ethanol has a molecular weight of 301.20 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)sulfanyl-1-(2,3-dihydrofuran-5-yl)ethanol is sourced from PubChem (CID 102654730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).