3-chloro-2,4-dimethyl-1-benzothiophene;ethane

C12H15ClS — CID 143520176

IUPAC3-chloro-2,4-dimethyl-1-benzothiophene;ethane
SMILESCC.Cc1sc2cccc(C)c2c1Cl
InChIInChI=1S/C10H9ClS.C2H6/c1-6-4-3-5-8-9(6)10(11)7(2)12-8;1-2/h3-5H,1-2H3;1-2H3
InChIKeySCWSDGBSDVSBSI-UHFFFAOYSA-N
MW226.77 g/mol
LogP5.20
Rot. Bonds

About 3-chloro-2,4-dimethyl-1-benzothiophene;ethane

3-chloro-2,4-dimethyl-1-benzothiophene;ethane (PubChem CID 143520176) has the molecular formula C12H15ClS and a molecular weight of 226.77 g/mol. Its IUPAC name is 3-chloro-2,4-dimethyl-1-benzothiophene;ethane.

Molecular Properties

Compound Name3-chloro-2,4-dimethyl-1-benzothiophene;ethane
PubChem CID143520176
Molecular FormulaC12H15ClS
Molecular Weight226.77 g/mol
Exact Mass226.06
IUPAC Name3-chloro-2,4-dimethyl-1-benzothiophene;ethane
SMILESCC.Cc1sc2cccc(C)c2c1Cl
InChIInChI=1S/C10H9ClS.C2H6/c1-6-4-3-5-8-9(6)10(11)7(2)12-8;1-2/h3-5H,1-2H3;1-2H3
InChIKeySCWSDGBSDVSBSI-UHFFFAOYSA-N
XLogP5.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500226.77
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,4-dimethyl-1-benzothiophene;ethane?
The IUPAC name of 3-chloro-2,4-dimethyl-1-benzothiophene;ethane (CID 143520176) is 3-chloro-2,4-dimethyl-1-benzothiophene;ethane.
What is the SMILES notation for 3-chloro-2,4-dimethyl-1-benzothiophene;ethane?
The canonical SMILES for 3-chloro-2,4-dimethyl-1-benzothiophene;ethane is CC.Cc1sc2cccc(C)c2c1Cl.
What is the InChIKey of 3-chloro-2,4-dimethyl-1-benzothiophene;ethane?
The InChIKey is SCWSDGBSDVSBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClS.C2H6/c1-6-4-3-5-8-9(6)10(11)7(2)12-8;1-2/h3-5H,1-2H3;1-2H3.
What are the key properties of 3-chloro-2,4-dimethyl-1-benzothiophene;ethane?
3-chloro-2,4-dimethyl-1-benzothiophene;ethane has a molecular weight of 226.77 g/mol, XLogP of 5.20, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,4-dimethyl-1-benzothiophene;ethane is sourced from PubChem (CID 143520176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).