2-[1-benzothiophen-3-yl(bromo)methyl]thiane 1,1-dioxide

C14H15BrO2S2 — CID 104521507

IUPAC2-[1-benzothiophen-3-yl(bromo)methyl]thiane 1,1-dioxide
SMILESO=S1(=O)CCCCC1C(Br)c1csc2ccccc12
InChIInChI=1S/C14H15BrO2S2/c15-14(13-7-3-4-8-19(13,16)17)11-9-18-12-6-2-1-5-10(11)12/h1-2,5-6,9,13-14H,3-4,7-8H2
InChIKeyYEYLDEZIFFFEQI-UHFFFAOYSA-N
MW359.31 g/mol
LogP4.30
Rot. Bonds2

About 2-[1-benzothiophen-3-yl(bromo)methyl]thiane 1,1-dioxide

2-[1-benzothiophen-3-yl(bromo)methyl]thiane 1,1-dioxide (PubChem CID 104521507) has the molecular formula C14H15BrO2S2 and a molecular weight of 359.31 g/mol. Its IUPAC name is 2-[1-benzothiophen-3-yl(bromo)methyl]thiane 1,1-dioxide.

Molecular Properties

Compound Name2-[1-benzothiophen-3-yl(bromo)methyl]thiane 1,1-dioxide
PubChem CID104521507
Molecular FormulaC14H15BrO2S2
Molecular Weight359.31 g/mol
Exact Mass357.97
IUPAC Name2-[1-benzothiophen-3-yl(bromo)methyl]thiane 1,1-dioxide
SMILESO=S1(=O)CCCCC1C(Br)c1csc2ccccc12
InChIInChI=1S/C14H15BrO2S2/c15-14(13-7-3-4-8-19(13,16)17)11-9-18-12-6-2-1-5-10(11)12/h1-2,5-6,9,13-14H,3-4,7-8H2
InChIKeyYEYLDEZIFFFEQI-UHFFFAOYSA-N
XLogP4.30
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.31
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[bromo(cyclooctyl)methyl]-1-benzothiophene
CID 65020600
2-(1-benzothiophen-3-yl)-1-(1,1-dioxothian-2-yl)-N-methylethanamine
CID 115823929
3-(dibromomethyl)-1-benzothiophene
CID 175195145
3-[1-benzothiophen-3-yl(bromo)methyl]oxolane
CID 61276898
(S)-1-benzothiophen-3-yl(cyclopentyl)methanamine
CID 93025479
1-(7-bromo-1-benzothiophen-3-yl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine
CID 104519044
3-(1-chloro-2-cyclohexylethyl)-1-benzothiophene
CID 55200427
1-benzothiophen-3-yl-(1,1-dioxothiolan-3-yl)methanol
CID 64906431
(S)-1-benzothiophen-3-yl(cyclohexyl)methanamine;hydrochloride
CID 171224599
3-[chloro(cyclohexyl)methyl]-1-benzothiophene;thionyl dichloride
CID 159655560
3-(1-chloro-2-cyclopropylethyl)-1-benzothiophene
CID 63432700
[1-benzothiophen-3-yl(cyclohexyl)methyl]hydrazine
CID 105282068

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzothiophen-3-yl(bromo)methyl]thiane 1,1-dioxide?
The IUPAC name of 2-[1-benzothiophen-3-yl(bromo)methyl]thiane 1,1-dioxide (CID 104521507) is 2-[1-benzothiophen-3-yl(bromo)methyl]thiane 1,1-dioxide.
What is the SMILES notation for 2-[1-benzothiophen-3-yl(bromo)methyl]thiane 1,1-dioxide?
The canonical SMILES for 2-[1-benzothiophen-3-yl(bromo)methyl]thiane 1,1-dioxide is O=S1(=O)CCCCC1C(Br)c1csc2ccccc12.
What is the InChIKey of 2-[1-benzothiophen-3-yl(bromo)methyl]thiane 1,1-dioxide?
The InChIKey is YEYLDEZIFFFEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO2S2/c15-14(13-7-3-4-8-19(13,16)17)11-9-18-12-6-2-1-5-10(11)12/h1-2,5-6,9,13-14H,3-4,7-8H2.
What are the key properties of 2-[1-benzothiophen-3-yl(bromo)methyl]thiane 1,1-dioxide?
2-[1-benzothiophen-3-yl(bromo)methyl]thiane 1,1-dioxide has a molecular weight of 359.31 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzothiophen-3-yl(bromo)methyl]thiane 1,1-dioxide is sourced from PubChem (CID 104521507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).