2-[(3-bromothiophen-2-yl)methyl]-2-methylpropane-1,3-diol

C9H13BrO2S — CID 79450444

IUPAC2-[(3-bromothiophen-2-yl)methyl]-2-methylpropane-1,3-diol
SMILESCC(CO)(CO)Cc1sccc1Br
InChIInChI=1S/C9H13BrO2S/c1-9(5-11,6-12)4-8-7(10)2-3-13-8/h2-3,11-12H,4-6H2,1H3
InChIKeyLZTZGFOQEFFHNS-UHFFFAOYSA-N
MW265.17 g/mol
LogP2.04
Rot. Bonds4

About 2-[(3-bromothiophen-2-yl)methyl]-2-methylpropane-1,3-diol

2-[(3-bromothiophen-2-yl)methyl]-2-methylpropane-1,3-diol (PubChem CID 79450444) has the molecular formula C9H13BrO2S and a molecular weight of 265.17 g/mol. Its IUPAC name is 2-[(3-bromothiophen-2-yl)methyl]-2-methylpropane-1,3-diol.

Molecular Properties

Compound Name2-[(3-bromothiophen-2-yl)methyl]-2-methylpropane-1,3-diol
PubChem CID79450444
Molecular FormulaC9H13BrO2S
Molecular Weight265.17 g/mol
Exact Mass263.98
IUPAC Name2-[(3-bromothiophen-2-yl)methyl]-2-methylpropane-1,3-diol
SMILESCC(CO)(CO)Cc1sccc1Br
InChIInChI=1S/C9H13BrO2S/c1-9(5-11,6-12)4-8-7(10)2-3-13-8/h2-3,11-12H,4-6H2,1H3
InChIKeyLZTZGFOQEFFHNS-UHFFFAOYSA-N
XLogP2.04
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.17
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-bromothiophen-2-yl)methylamino]-2-methylpropane-1,3-diol
CID 75525074
1-(3-bromothiophen-2-yl)-2-phenylpropan-2-ol
CID 65147917
2-(aminomethyl)-2-[(3-bromothiophen-2-yl)methyl]butan-1-ol
CID 106508309
5-(3-bromothiophen-2-yl)-4,4-dimethylpentan-2-one
CID 64717184
diethyl 2-[(3-bromothiophen-2-yl)methyl]-2-methylpropanedioate
CID 103972608
N-[2-[(3-bromothiophen-2-yl)methyl]-2-methylbutyl]cyclopropanamine
CID 62717986
4-(3-bromothiophen-2-yl)-N,3,3-trimethylbutan-1-amine
CID 81022935
1-(3-bromothiophen-2-yl)-3,3-dimethylbutan-2-one
CID 62620042
2-[(3-bromothiophen-2-yl)methyl]-2-(2-fluorophenyl)propane-1,3-diol
CID 79448268
1-(3-bromothiophen-2-yl)-2-methyl-3-(propylamino)propan-2-ol
CID 66039628
1-(3-bromothiophen-2-yl)-3-methoxy-3-methylbutan-2-ol
CID 79197988
3-(3-bromothiophen-2-yl)-2,2-difluoropropanoic acid
CID 165463784

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromothiophen-2-yl)methyl]-2-methylpropane-1,3-diol?
The IUPAC name of 2-[(3-bromothiophen-2-yl)methyl]-2-methylpropane-1,3-diol (CID 79450444) is 2-[(3-bromothiophen-2-yl)methyl]-2-methylpropane-1,3-diol.
What is the SMILES notation for 2-[(3-bromothiophen-2-yl)methyl]-2-methylpropane-1,3-diol?
The canonical SMILES for 2-[(3-bromothiophen-2-yl)methyl]-2-methylpropane-1,3-diol is CC(CO)(CO)Cc1sccc1Br.
What is the InChIKey of 2-[(3-bromothiophen-2-yl)methyl]-2-methylpropane-1,3-diol?
The InChIKey is LZTZGFOQEFFHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrO2S/c1-9(5-11,6-12)4-8-7(10)2-3-13-8/h2-3,11-12H,4-6H2,1H3.
What are the key properties of 2-[(3-bromothiophen-2-yl)methyl]-2-methylpropane-1,3-diol?
2-[(3-bromothiophen-2-yl)methyl]-2-methylpropane-1,3-diol has a molecular weight of 265.17 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromothiophen-2-yl)methyl]-2-methylpropane-1,3-diol is sourced from PubChem (CID 79450444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).