3,6-dichloro-2-methyl-1-benzothiophene;ethane

C11H12Cl2S — CID 144669158

IUPAC3,6-dichloro-2-methyl-1-benzothiophene;ethane
SMILESCC.Cc1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C9H6Cl2S.C2H6/c1-5-9(11)7-3-2-6(10)4-8(7)12-5;1-2/h2-4H,1H3;1-2H3
InChIKeyWVVSSIGTLLCLFY-UHFFFAOYSA-N
MW247.19 g/mol
LogP5.54
Rot. Bonds

About 3,6-dichloro-2-methyl-1-benzothiophene;ethane

3,6-dichloro-2-methyl-1-benzothiophene;ethane (PubChem CID 144669158) has the molecular formula C11H12Cl2S and a molecular weight of 247.19 g/mol. Its IUPAC name is 3,6-dichloro-2-methyl-1-benzothiophene;ethane.

Molecular Properties

Compound Name3,6-dichloro-2-methyl-1-benzothiophene;ethane
PubChem CID144669158
Molecular FormulaC11H12Cl2S
Molecular Weight247.19 g/mol
Exact Mass246.00
IUPAC Name3,6-dichloro-2-methyl-1-benzothiophene;ethane
SMILESCC.Cc1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C9H6Cl2S.C2H6/c1-5-9(11)7-3-2-6(10)4-8(7)12-5;1-2/h2-4H,1H3;1-2H3
InChIKeyWVVSSIGTLLCLFY-UHFFFAOYSA-N
XLogP5.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500247.19
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3,5-dichloro-2-methyl-1-benzothiophene
CID 59511137
3,6-dichloro-2-iodo-1-benzothiophene
CID 131138112
2,7-dichloro-[1]benzothiolo[3,2-b][1]benzothiole
CID 12549782
(3,6-dichloro-1-benzothiophen-2-yl)methanamine
CID 82363899
3,6-dichloro-N-(4-chlorophenyl)-1-benzothiophen-2-amine
CID 16639290
6-chloro-3-methyl-1-benzothiophene-2-carbaldehyde
CID 118255758
5-chloro-2-methyl-1-benzothiophen-3-ol
CID 90918117
2,6-dichloro-3-methylsulfanyl-1-benzothiophene
CID 131223527
3,6-dichloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 47099946
6-chloro-2,3-dimethylthiochromen-4-one
CID 86172878
6-chloro-2-fluoro-3-methoxy-1-benzothiophene
CID 130792276
6-chloro-3-methoxy-1-benzothiophene-2-thiol
CID 130870490

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-2-methyl-1-benzothiophene;ethane?
The IUPAC name of 3,6-dichloro-2-methyl-1-benzothiophene;ethane (CID 144669158) is 3,6-dichloro-2-methyl-1-benzothiophene;ethane.
What is the SMILES notation for 3,6-dichloro-2-methyl-1-benzothiophene;ethane?
The canonical SMILES for 3,6-dichloro-2-methyl-1-benzothiophene;ethane is CC.Cc1sc2cc(Cl)ccc2c1Cl.
What is the InChIKey of 3,6-dichloro-2-methyl-1-benzothiophene;ethane?
The InChIKey is WVVSSIGTLLCLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2S.C2H6/c1-5-9(11)7-3-2-6(10)4-8(7)12-5;1-2/h2-4H,1H3;1-2H3.
What are the key properties of 3,6-dichloro-2-methyl-1-benzothiophene;ethane?
3,6-dichloro-2-methyl-1-benzothiophene;ethane has a molecular weight of 247.19 g/mol, XLogP of 5.54, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-2-methyl-1-benzothiophene;ethane is sourced from PubChem (CID 144669158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).