5-chloro-3-(2-methylpropyl)-1-benzothiophene

C12H13ClS — CID 20826796

IUPAC5-chloro-3-(2-methylpropyl)-1-benzothiophene
SMILESCC(C)Cc1csc2ccc(Cl)cc12
InChIInChI=1S/C12H13ClS/c1-8(2)5-9-7-14-12-4-3-10(13)6-11(9)12/h3-4,6-8H,5H2,1-2H3
InChIKeyXBRSPLYHWHTVPN-UHFFFAOYSA-N
MW224.76 g/mol
LogP4.75
Rot. Bonds2

About 5-chloro-3-(2-methylpropyl)-1-benzothiophene

5-chloro-3-(2-methylpropyl)-1-benzothiophene (PubChem CID 20826796) has the molecular formula C12H13ClS and a molecular weight of 224.76 g/mol. Its IUPAC name is 5-chloro-3-(2-methylpropyl)-1-benzothiophene.

Molecular Properties

Compound Name5-chloro-3-(2-methylpropyl)-1-benzothiophene
PubChem CID20826796
Molecular FormulaC12H13ClS
Molecular Weight224.76 g/mol
Exact Mass224.04
IUPAC Name5-chloro-3-(2-methylpropyl)-1-benzothiophene
SMILESCC(C)Cc1csc2ccc(Cl)cc12
InChIInChI=1S/C12H13ClS/c1-8(2)5-9-7-14-12-4-3-10(13)6-11(9)12/h3-4,6-8H,5H2,1-2H3
InChIKeyXBRSPLYHWHTVPN-UHFFFAOYSA-N
XLogP4.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.76
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(5-chloro-1-benzothiophen-3-yl)methanol
CID 2776136
5-chloro-3-(2,2-dimethylpropyl)-1-benzothiophene
CID 21014712
3-butyl-5-chloro-1-benzothiophene
CID 67585304
2-(5-chloro-1-benzothiophen-3-yl)acetonitrile;ethane
CID 143085374
CID 25212690
CID 25212690
ethyl 3-(5-chloro-1-benzothiophen-3-yl)-2-cyanopropanoate
CID 3364637
2-(5-chloro-1-benzothiophen-3-yl)-N-ethylacetamide
CID 67581521
methyl 3-(5-chloro-1-benzothiophen-3-yl)-2-[methylcarbamoyl(sulfanyl)amino]propanoate
CID 87165406
(5-chloro-1-benzothiophen-3-yl)methylcarbamic acid
CID 23072664
1-[(5-chloro-1-benzothiophen-3-yl)methyl]-4-(1-phenylethyl)piperazine
CID 59382000
5-chloro-3-[(sulfinatoamino)methyl]-1-benzothiophene
CID 68982831
5-chloro-1-benzothiophen-3-ol
CID 14555197

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(2-methylpropyl)-1-benzothiophene?
The IUPAC name of 5-chloro-3-(2-methylpropyl)-1-benzothiophene (CID 20826796) is 5-chloro-3-(2-methylpropyl)-1-benzothiophene.
What is the SMILES notation for 5-chloro-3-(2-methylpropyl)-1-benzothiophene?
The canonical SMILES for 5-chloro-3-(2-methylpropyl)-1-benzothiophene is CC(C)Cc1csc2ccc(Cl)cc12.
What is the InChIKey of 5-chloro-3-(2-methylpropyl)-1-benzothiophene?
The InChIKey is XBRSPLYHWHTVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClS/c1-8(2)5-9-7-14-12-4-3-10(13)6-11(9)12/h3-4,6-8H,5H2,1-2H3.
What are the key properties of 5-chloro-3-(2-methylpropyl)-1-benzothiophene?
5-chloro-3-(2-methylpropyl)-1-benzothiophene has a molecular weight of 224.76 g/mol, XLogP of 4.75, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(2-methylpropyl)-1-benzothiophene is sourced from PubChem (CID 20826796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).