(3-bromothiophen-2-yl)-(3-ethyl-1,4-dithian-2-yl)methanone

C11H13BrOS3 — CID 115385889

IUPAC(3-bromothiophen-2-yl)-(3-ethyl-1,4-dithian-2-yl)methanone
SMILESCCC1SCCSC1C(=O)c1sccc1Br
InChIInChI=1S/C11H13BrOS3/c1-2-8-11(16-6-5-14-8)9(13)10-7(12)3-4-15-10/h3-4,8,11H,2,5-6H2,1H3
InChIKeyDLACLSGRYWIRLO-UHFFFAOYSA-N
MW337.33 g/mol
LogP4.32
Rot. Bonds3

About (3-bromothiophen-2-yl)-(3-ethyl-1,4-dithian-2-yl)methanone

(3-bromothiophen-2-yl)-(3-ethyl-1,4-dithian-2-yl)methanone (PubChem CID 115385889) has the molecular formula C11H13BrOS3 and a molecular weight of 337.33 g/mol. Its IUPAC name is (3-bromothiophen-2-yl)-(3-ethyl-1,4-dithian-2-yl)methanone.

Molecular Properties

Compound Name(3-bromothiophen-2-yl)-(3-ethyl-1,4-dithian-2-yl)methanone
PubChem CID115385889
Molecular FormulaC11H13BrOS3
Molecular Weight337.33 g/mol
Exact Mass335.93
IUPAC Name(3-bromothiophen-2-yl)-(3-ethyl-1,4-dithian-2-yl)methanone
SMILESCCC1SCCSC1C(=O)c1sccc1Br
InChIInChI=1S/C11H13BrOS3/c1-2-8-11(16-6-5-14-8)9(13)10-7(12)3-4-15-10/h3-4,8,11H,2,5-6H2,1H3
InChIKeyDLACLSGRYWIRLO-UHFFFAOYSA-N
XLogP4.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cyclohexen-1-yl-(3-ethyl-1,4-dithian-2-yl)methanone
CID 106652137
(3,4-dimethylphenyl)-(3-ethyl-1,4-dithian-2-yl)methanone
CID 115386032
(3-ethyl-1,4-dithian-2-yl)-(2-ethylpyrazol-3-yl)methanone
CID 115385881
[5-(aminomethyl)oxolan-2-yl]-(3-bromothiophen-2-yl)methanone
CID 116589114
1-(3-bromothiophen-2-yl)-2-(2-ethylpiperidin-1-yl)ethanone
CID 43795192
(3-bromothiophen-2-yl)-(2-ethylpyrrolidin-1-yl)methanone
CID 63086030
3-bromo-N-[[(2R)-1,4-dithian-2-yl]methyl]thiophene-2-carboxamide
CID 124569559
(3-bromothiophen-2-yl)-(5-methyloxolan-3-yl)methanone
CID 114824828
1-(3-bromothiophen-2-yl)-2-hydroxybutan-1-one
CID 103453115
3-bromo-N,N-dipropylthiophene-2-carboxamide
CID 55028228
(3-bromothiophen-2-yl)-(2,4,5-trimethyloxolan-3-yl)methanone
CID 80535009
3-bromo-N-propylthiophene-2-carboxamide
CID 58831720

Frequently Asked Questions

What is the IUPAC name of (3-bromothiophen-2-yl)-(3-ethyl-1,4-dithian-2-yl)methanone?
The IUPAC name of (3-bromothiophen-2-yl)-(3-ethyl-1,4-dithian-2-yl)methanone (CID 115385889) is (3-bromothiophen-2-yl)-(3-ethyl-1,4-dithian-2-yl)methanone.
What is the SMILES notation for (3-bromothiophen-2-yl)-(3-ethyl-1,4-dithian-2-yl)methanone?
The canonical SMILES for (3-bromothiophen-2-yl)-(3-ethyl-1,4-dithian-2-yl)methanone is CCC1SCCSC1C(=O)c1sccc1Br.
What is the InChIKey of (3-bromothiophen-2-yl)-(3-ethyl-1,4-dithian-2-yl)methanone?
The InChIKey is DLACLSGRYWIRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrOS3/c1-2-8-11(16-6-5-14-8)9(13)10-7(12)3-4-15-10/h3-4,8,11H,2,5-6H2,1H3.
What are the key properties of (3-bromothiophen-2-yl)-(3-ethyl-1,4-dithian-2-yl)methanone?
(3-bromothiophen-2-yl)-(3-ethyl-1,4-dithian-2-yl)methanone has a molecular weight of 337.33 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromothiophen-2-yl)-(3-ethyl-1,4-dithian-2-yl)methanone is sourced from PubChem (CID 115385889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).