4-(4-bromothiophen-3-yl)-2-propan-2-yloxan-4-ol

C12H17BrO2S — CID 79595383

IUPAC4-(4-bromothiophen-3-yl)-2-propan-2-yloxan-4-ol
SMILESCC(C)C1CC(O)(c2cscc2Br)CCO1
InChIInChI=1S/C12H17BrO2S/c1-8(2)11-5-12(14,3-4-15-11)9-6-16-7-10(9)13/h6-8,11,14H,3-5H2,1-2H3
InChIKeyNWRCOEPFBOPVQK-UHFFFAOYSA-N
MW305.24 g/mol
LogP3.53
Rot. Bonds2

About 4-(4-bromothiophen-3-yl)-2-propan-2-yloxan-4-ol

4-(4-bromothiophen-3-yl)-2-propan-2-yloxan-4-ol (PubChem CID 79595383) has the molecular formula C12H17BrO2S and a molecular weight of 305.24 g/mol. Its IUPAC name is 4-(4-bromothiophen-3-yl)-2-propan-2-yloxan-4-ol.

Molecular Properties

Compound Name4-(4-bromothiophen-3-yl)-2-propan-2-yloxan-4-ol
PubChem CID79595383
Molecular FormulaC12H17BrO2S
Molecular Weight305.24 g/mol
Exact Mass304.01
IUPAC Name4-(4-bromothiophen-3-yl)-2-propan-2-yloxan-4-ol
SMILESCC(C)C1CC(O)(c2cscc2Br)CCO1
InChIInChI=1S/C12H17BrO2S/c1-8(2)11-5-12(14,3-4-15-11)9-6-16-7-10(9)13/h6-8,11,14H,3-5H2,1-2H3
InChIKeyNWRCOEPFBOPVQK-UHFFFAOYSA-N
XLogP3.53
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.24
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromothiophen-3-yl)-2-propan-2-yloxan-4-ol?
The IUPAC name of 4-(4-bromothiophen-3-yl)-2-propan-2-yloxan-4-ol (CID 79595383) is 4-(4-bromothiophen-3-yl)-2-propan-2-yloxan-4-ol.
What is the SMILES notation for 4-(4-bromothiophen-3-yl)-2-propan-2-yloxan-4-ol?
The canonical SMILES for 4-(4-bromothiophen-3-yl)-2-propan-2-yloxan-4-ol is CC(C)C1CC(O)(c2cscc2Br)CCO1.
What is the InChIKey of 4-(4-bromothiophen-3-yl)-2-propan-2-yloxan-4-ol?
The InChIKey is NWRCOEPFBOPVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO2S/c1-8(2)11-5-12(14,3-4-15-11)9-6-16-7-10(9)13/h6-8,11,14H,3-5H2,1-2H3.
What are the key properties of 4-(4-bromothiophen-3-yl)-2-propan-2-yloxan-4-ol?
4-(4-bromothiophen-3-yl)-2-propan-2-yloxan-4-ol has a molecular weight of 305.24 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromothiophen-3-yl)-2-propan-2-yloxan-4-ol is sourced from PubChem (CID 79595383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).