2-butan-2-yl-3-chloro-5,7-difluoro-1-benzothiophene

C12H11ClF2S — CID 71088766

IUPAC2-butan-2-yl-3-chloro-5,7-difluoro-1-benzothiophene
SMILESCCC(C)c1sc2c(F)cc(F)cc2c1Cl
InChIInChI=1S/C12H11ClF2S/c1-3-6(2)11-10(13)8-4-7(14)5-9(15)12(8)16-11/h4-6H,3H2,1-2H3
InChIKeyGSFSVXNFUVYYRO-UHFFFAOYSA-N
MW260.74 g/mol
LogP5.35
Rot. Bonds2

About 2-butan-2-yl-3-chloro-5,7-difluoro-1-benzothiophene

2-butan-2-yl-3-chloro-5,7-difluoro-1-benzothiophene (PubChem CID 71088766) has the molecular formula C12H11ClF2S and a molecular weight of 260.74 g/mol. Its IUPAC name is 2-butan-2-yl-3-chloro-5,7-difluoro-1-benzothiophene.

Molecular Properties

Compound Name2-butan-2-yl-3-chloro-5,7-difluoro-1-benzothiophene
PubChem CID71088766
Molecular FormulaC12H11ClF2S
Molecular Weight260.74 g/mol
Exact Mass260.02
IUPAC Name2-butan-2-yl-3-chloro-5,7-difluoro-1-benzothiophene
SMILESCCC(C)c1sc2c(F)cc(F)cc2c1Cl
InChIInChI=1S/C12H11ClF2S/c1-3-6(2)11-10(13)8-4-7(14)5-9(15)12(8)16-11/h4-6H,3H2,1-2H3
InChIKeyGSFSVXNFUVYYRO-UHFFFAOYSA-N
XLogP5.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.74
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-3-chloro-5,7-difluoro-1-benzothiophene?
The IUPAC name of 2-butan-2-yl-3-chloro-5,7-difluoro-1-benzothiophene (CID 71088766) is 2-butan-2-yl-3-chloro-5,7-difluoro-1-benzothiophene.
What is the SMILES notation for 2-butan-2-yl-3-chloro-5,7-difluoro-1-benzothiophene?
The canonical SMILES for 2-butan-2-yl-3-chloro-5,7-difluoro-1-benzothiophene is CCC(C)c1sc2c(F)cc(F)cc2c1Cl.
What is the InChIKey of 2-butan-2-yl-3-chloro-5,7-difluoro-1-benzothiophene?
The InChIKey is GSFSVXNFUVYYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF2S/c1-3-6(2)11-10(13)8-4-7(14)5-9(15)12(8)16-11/h4-6H,3H2,1-2H3.
What are the key properties of 2-butan-2-yl-3-chloro-5,7-difluoro-1-benzothiophene?
2-butan-2-yl-3-chloro-5,7-difluoro-1-benzothiophene has a molecular weight of 260.74 g/mol, XLogP of 5.35, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-3-chloro-5,7-difluoro-1-benzothiophene is sourced from PubChem (CID 71088766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).