3-[(5-bromofuran-2-yl)methyl]-5-methylthiolan-3-ol

C10H13BrO2S — CID 131067612

IUPAC3-[(5-bromofuran-2-yl)methyl]-5-methylthiolan-3-ol
SMILESCC1CC(O)(Cc2ccc(Br)o2)CS1
InChIInChI=1S/C10H13BrO2S/c1-7-4-10(12,6-14-7)5-8-2-3-9(11)13-8/h2-3,7,12H,4-6H2,1H3
InChIKeyOMKCMPBIEGYENN-UHFFFAOYSA-N
MW277.18 g/mol
LogP2.84
Rot. Bonds2

About 3-[(5-bromofuran-2-yl)methyl]-5-methylthiolan-3-ol

3-[(5-bromofuran-2-yl)methyl]-5-methylthiolan-3-ol (PubChem CID 131067612) has the molecular formula C10H13BrO2S and a molecular weight of 277.18 g/mol. Its IUPAC name is 3-[(5-bromofuran-2-yl)methyl]-5-methylthiolan-3-ol.

Molecular Properties

Compound Name3-[(5-bromofuran-2-yl)methyl]-5-methylthiolan-3-ol
PubChem CID131067612
Molecular FormulaC10H13BrO2S
Molecular Weight277.18 g/mol
Exact Mass275.98
IUPAC Name3-[(5-bromofuran-2-yl)methyl]-5-methylthiolan-3-ol
SMILESCC1CC(O)(Cc2ccc(Br)o2)CS1
InChIInChI=1S/C10H13BrO2S/c1-7-4-10(12,6-14-7)5-8-2-3-9(11)13-8/h2-3,7,12H,4-6H2,1H3
InChIKeyOMKCMPBIEGYENN-UHFFFAOYSA-N
XLogP2.84
TPSA33.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.18
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromofuran-2-yl)methyl]-5-methylthiolan-3-ol?
The IUPAC name of 3-[(5-bromofuran-2-yl)methyl]-5-methylthiolan-3-ol (CID 131067612) is 3-[(5-bromofuran-2-yl)methyl]-5-methylthiolan-3-ol.
What is the SMILES notation for 3-[(5-bromofuran-2-yl)methyl]-5-methylthiolan-3-ol?
The canonical SMILES for 3-[(5-bromofuran-2-yl)methyl]-5-methylthiolan-3-ol is CC1CC(O)(Cc2ccc(Br)o2)CS1.
What is the InChIKey of 3-[(5-bromofuran-2-yl)methyl]-5-methylthiolan-3-ol?
The InChIKey is OMKCMPBIEGYENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO2S/c1-7-4-10(12,6-14-7)5-8-2-3-9(11)13-8/h2-3,7,12H,4-6H2,1H3.
What are the key properties of 3-[(5-bromofuran-2-yl)methyl]-5-methylthiolan-3-ol?
3-[(5-bromofuran-2-yl)methyl]-5-methylthiolan-3-ol has a molecular weight of 277.18 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromofuran-2-yl)methyl]-5-methylthiolan-3-ol is sourced from PubChem (CID 131067612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).