(4-bromothiophen-3-yl)-(1,4-dioxan-2-yl)methanol

C9H11BrO3S — CID 115278605

IUPAC(4-bromothiophen-3-yl)-(1,4-dioxan-2-yl)methanol
SMILESOC(c1cscc1Br)C1COCCO1
InChIInChI=1S/C9H11BrO3S/c10-7-5-14-4-6(7)9(11)8-3-12-1-2-13-8/h4-5,8-9,11H,1-3H2
InChIKeySZSIIHACLIVALE-UHFFFAOYSA-N
MW279.15 g/mol
LogP1.96
Rot. Bonds2

About (4-bromothiophen-3-yl)-(1,4-dioxan-2-yl)methanol

(4-bromothiophen-3-yl)-(1,4-dioxan-2-yl)methanol (PubChem CID 115278605) has the molecular formula C9H11BrO3S and a molecular weight of 279.15 g/mol. Its IUPAC name is (4-bromothiophen-3-yl)-(1,4-dioxan-2-yl)methanol.

Molecular Properties

Compound Name(4-bromothiophen-3-yl)-(1,4-dioxan-2-yl)methanol
PubChem CID115278605
Molecular FormulaC9H11BrO3S
Molecular Weight279.15 g/mol
Exact Mass277.96
IUPAC Name(4-bromothiophen-3-yl)-(1,4-dioxan-2-yl)methanol
SMILESOC(c1cscc1Br)C1COCCO1
InChIInChI=1S/C9H11BrO3S/c10-7-5-14-4-6(7)9(11)8-3-12-1-2-13-8/h4-5,8-9,11H,1-3H2
InChIKeySZSIIHACLIVALE-UHFFFAOYSA-N
XLogP1.96
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.15
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-bromothiophen-3-yl)-(1,4-oxathian-2-yl)methanol
CID 79962907
(4-bromothiophen-3-yl)-cyclopropylmethanol
CID 79596364
(5-bromo-2-methoxyphenyl)-(1,4-dioxan-2-yl)methanol
CID 62803125
(4-bromo-1-methylpyrazol-5-yl)-(1,4-dioxan-2-yl)methanol
CID 115839299
(4-bromothiophen-3-yl)-cyclohexylmethanol
CID 79596363
1,4-dioxan-2-yl(phenyl)methanol
CID 62803674
7-bicyclo[4.1.0]heptanyl-(4-bromothiophen-3-yl)methanol
CID 115820159
(4-chlorophenyl)-(1,4-dioxan-2-yl)methanol
CID 62803673
1-(1,4-dioxan-2-yl)-2-thiophen-3-ylethanol
CID 65350596
1,4-dioxan-2-yl-(2-fluoro-3-methoxyphenyl)methanol
CID 113342471
(5-bromo-3-methyltriazol-4-yl)-(1,4-dioxan-2-yl)methanol
CID 106465738
1-(1,4-dioxan-2-yl)ethanol
CID 57186415

Frequently Asked Questions

What is the IUPAC name of (4-bromothiophen-3-yl)-(1,4-dioxan-2-yl)methanol?
The IUPAC name of (4-bromothiophen-3-yl)-(1,4-dioxan-2-yl)methanol (CID 115278605) is (4-bromothiophen-3-yl)-(1,4-dioxan-2-yl)methanol.
What is the SMILES notation for (4-bromothiophen-3-yl)-(1,4-dioxan-2-yl)methanol?
The canonical SMILES for (4-bromothiophen-3-yl)-(1,4-dioxan-2-yl)methanol is OC(c1cscc1Br)C1COCCO1.
What is the InChIKey of (4-bromothiophen-3-yl)-(1,4-dioxan-2-yl)methanol?
The InChIKey is SZSIIHACLIVALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO3S/c10-7-5-14-4-6(7)9(11)8-3-12-1-2-13-8/h4-5,8-9,11H,1-3H2.
What are the key properties of (4-bromothiophen-3-yl)-(1,4-dioxan-2-yl)methanol?
(4-bromothiophen-3-yl)-(1,4-dioxan-2-yl)methanol has a molecular weight of 279.15 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromothiophen-3-yl)-(1,4-dioxan-2-yl)methanol is sourced from PubChem (CID 115278605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).