(E)-3-(4-bromo-5-methylthiophen-2-yl)prop-2-en-1-ol

C8H9BrOS — CID 102845523

IUPAC(E)-3-(4-bromo-5-methylthiophen-2-yl)prop-2-en-1-ol
SMILESCc1sc(/C=C/CO)cc1Br
InChIInChI=1S/C8H9BrOS/c1-6-8(9)5-7(11-6)3-2-4-10/h2-3,5,10H,4H2,1H3/b3-2+
InChIKeyRFDOVGRCVPPQSD-NSCUHMNNSA-N
MW233.13 g/mol
LogP2.82
Rot. Bonds2

About (E)-3-(4-bromo-5-methylthiophen-2-yl)prop-2-en-1-ol

(E)-3-(4-bromo-5-methylthiophen-2-yl)prop-2-en-1-ol (PubChem CID 102845523) has the molecular formula C8H9BrOS and a molecular weight of 233.13 g/mol. Its IUPAC name is (E)-3-(4-bromo-5-methylthiophen-2-yl)prop-2-en-1-ol.

Molecular Properties

Compound Name(E)-3-(4-bromo-5-methylthiophen-2-yl)prop-2-en-1-ol
PubChem CID102845523
Molecular FormulaC8H9BrOS
Molecular Weight233.13 g/mol
Exact Mass231.96
IUPAC Name(E)-3-(4-bromo-5-methylthiophen-2-yl)prop-2-en-1-ol
SMILESCc1sc(/C=C/CO)cc1Br
InChIInChI=1S/C8H9BrOS/c1-6-8(9)5-7(11-6)3-2-4-10/h2-3,5,10H,4H2,1H3/b3-2+
InChIKeyRFDOVGRCVPPQSD-NSCUHMNNSA-N
XLogP2.82
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.13
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromo-5-methylthiophen-2-yl)prop-2-en-1-ol?
The IUPAC name of (E)-3-(4-bromo-5-methylthiophen-2-yl)prop-2-en-1-ol (CID 102845523) is (E)-3-(4-bromo-5-methylthiophen-2-yl)prop-2-en-1-ol.
What is the SMILES notation for (E)-3-(4-bromo-5-methylthiophen-2-yl)prop-2-en-1-ol?
The canonical SMILES for (E)-3-(4-bromo-5-methylthiophen-2-yl)prop-2-en-1-ol is Cc1sc(/C=C/CO)cc1Br.
What is the InChIKey of (E)-3-(4-bromo-5-methylthiophen-2-yl)prop-2-en-1-ol?
The InChIKey is RFDOVGRCVPPQSD-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H9BrOS/c1-6-8(9)5-7(11-6)3-2-4-10/h2-3,5,10H,4H2,1H3/b3-2+.
What are the key properties of (E)-3-(4-bromo-5-methylthiophen-2-yl)prop-2-en-1-ol?
(E)-3-(4-bromo-5-methylthiophen-2-yl)prop-2-en-1-ol has a molecular weight of 233.13 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromo-5-methylthiophen-2-yl)prop-2-en-1-ol is sourced from PubChem (CID 102845523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).