[3-[(4-bromothiophen-2-yl)-(dimethylamino)methyl]oxetan-3-yl]methanol

C11H16BrNO2S — CID 116912982

IUPAC[3-[(4-bromothiophen-2-yl)-(dimethylamino)methyl]oxetan-3-yl]methanol
SMILESCN(C)C(c1cc(Br)cs1)C1(CO)COC1
InChIInChI=1S/C11H16BrNO2S/c1-13(2)10(9-3-8(12)4-16-9)11(5-14)6-15-7-11/h3-4,10,14H,5-7H2,1-2H3
InChIKeyUNMJTSLVIHHZAH-UHFFFAOYSA-N
MW306.23 g/mol
LogP2.12
Rot. Bonds4

About [3-[(4-bromothiophen-2-yl)-(dimethylamino)methyl]oxetan-3-yl]methanol

[3-[(4-bromothiophen-2-yl)-(dimethylamino)methyl]oxetan-3-yl]methanol (PubChem CID 116912982) has the molecular formula C11H16BrNO2S and a molecular weight of 306.23 g/mol. Its IUPAC name is [3-[(4-bromothiophen-2-yl)-(dimethylamino)methyl]oxetan-3-yl]methanol.

Molecular Properties

Compound Name[3-[(4-bromothiophen-2-yl)-(dimethylamino)methyl]oxetan-3-yl]methanol
PubChem CID116912982
Molecular FormulaC11H16BrNO2S
Molecular Weight306.23 g/mol
Exact Mass305.01
IUPAC Name[3-[(4-bromothiophen-2-yl)-(dimethylamino)methyl]oxetan-3-yl]methanol
SMILESCN(C)C(c1cc(Br)cs1)C1(CO)COC1
InChIInChI=1S/C11H16BrNO2S/c1-13(2)10(9-3-8(12)4-16-9)11(5-14)6-15-7-11/h3-4,10,14H,5-7H2,1-2H3
InChIKeyUNMJTSLVIHHZAH-UHFFFAOYSA-N
XLogP2.12
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.23
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[dimethylamino(thiophen-2-yl)methyl]oxetan-3-yl]methanol
CID 116912949
[3-(aminomethyl)oxetan-3-yl]-(4-bromothiophen-2-yl)methanamine
CID 116944962
2-(4-bromothiophen-2-yl)-2-(dimethylamino)ethanol
CID 116857267
[1-[(4-bromothiophen-2-yl)-(methylamino)methyl]cyclopropyl]methanol
CID 116958297
[3-[(4-chlorophenyl)-(dimethylamino)methyl]oxetan-3-yl]methanol
CID 116912957
[3-[dimethylamino-(2-methoxy-5-methylphenyl)methyl]oxetan-3-yl]methanol
CID 116912962
2-(4-bromothiophen-2-yl)-2-(dimethylamino)acetic acid
CID 54595909
4-(4-bromothiophen-2-yl)-4-(dimethylamino)-3,3-dimethylbutanoic acid
CID 116908210
2-[3-(4-bromothiophen-2-yl)oxetan-3-yl]-3-methylbutan-1-ol
CID 116875387
4-[[[2-amino-1-(4-bromothiophen-2-yl)butyl]-methylamino]methyl]oxan-4-ol
CID 114948344
[3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]oxetan-3-yl]methanol
CID 111976688
1-(4-bromothiophen-2-yl)-N,N,2,2-tetramethylbutane-1,4-diamine
CID 116905682

Frequently Asked Questions

What is the IUPAC name of [3-[(4-bromothiophen-2-yl)-(dimethylamino)methyl]oxetan-3-yl]methanol?
The IUPAC name of [3-[(4-bromothiophen-2-yl)-(dimethylamino)methyl]oxetan-3-yl]methanol (CID 116912982) is [3-[(4-bromothiophen-2-yl)-(dimethylamino)methyl]oxetan-3-yl]methanol.
What is the SMILES notation for [3-[(4-bromothiophen-2-yl)-(dimethylamino)methyl]oxetan-3-yl]methanol?
The canonical SMILES for [3-[(4-bromothiophen-2-yl)-(dimethylamino)methyl]oxetan-3-yl]methanol is CN(C)C(c1cc(Br)cs1)C1(CO)COC1.
What is the InChIKey of [3-[(4-bromothiophen-2-yl)-(dimethylamino)methyl]oxetan-3-yl]methanol?
The InChIKey is UNMJTSLVIHHZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO2S/c1-13(2)10(9-3-8(12)4-16-9)11(5-14)6-15-7-11/h3-4,10,14H,5-7H2,1-2H3.
What are the key properties of [3-[(4-bromothiophen-2-yl)-(dimethylamino)methyl]oxetan-3-yl]methanol?
[3-[(4-bromothiophen-2-yl)-(dimethylamino)methyl]oxetan-3-yl]methanol has a molecular weight of 306.23 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-bromothiophen-2-yl)-(dimethylamino)methyl]oxetan-3-yl]methanol is sourced from PubChem (CID 116912982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).