1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one

C13H6ClF7OS — CID 146010797

IUPAC1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one
SMILESCc1c(C(=O)C(F)(F)C(F)(F)C(F)(F)F)sc2ccc(Cl)cc12
InChIInChI=1S/C13H6ClF7OS/c1-5-7-4-6(14)2-3-8(7)23-9(5)10(22)11(15,16)12(17,18)13(19,20)21/h2-4H,1H3
InChIKeyFMACMPPVBKXJLL-UHFFFAOYSA-N
MW378.70 g/mol
LogP5.88
Rot. Bonds3

About 1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one

1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one (PubChem CID 146010797) has the molecular formula C13H6ClF7OS and a molecular weight of 378.70 g/mol. Its IUPAC name is 1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one.

Molecular Properties

Compound Name1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one
PubChem CID146010797
Molecular FormulaC13H6ClF7OS
Molecular Weight378.70 g/mol
Exact Mass377.97
IUPAC Name1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one
SMILESCc1c(C(=O)C(F)(F)C(F)(F)C(F)(F)F)sc2ccc(Cl)cc12
InChIInChI=1S/C13H6ClF7OS/c1-5-7-4-6(14)2-3-8(7)23-9(5)10(22)11(15,16)12(17,18)13(19,20)21/h2-4H,1H3
InChIKeyFMACMPPVBKXJLL-UHFFFAOYSA-N
XLogP5.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.70
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

[1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-methyl-1-oxopropan-2-yl] acetate
CID 146010820
1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-phenylethanone
CID 146010828
1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-ethylhexan-1-one
CID 146010826
1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-phenylbutan-1-one
CID 146010833
2-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)-3-(dimethylamino)prop-2-enenitrile
CID 3850852
5-chloro-3-methyl-2-methylsulfonyl-1-benzothiophene
CID 58861002
2-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)-3-phenylprop-2-enenitrile
CID 2824264
methyl 5-chloro-3-[methyl-(2,2,2-trifluoroacetyl)amino]-1-benzothiophene-2-carboxylate
CID 129011468
[1-(5-chloro-3-methyl-1-benzothiophen-2-yl)ethylideneamino] N-phenylcarbamate
CID 2824161
methyl 3-methyl-5-(trifluoromethyl)-1-benzothiophene-2-carboxylate
CID 58918006
6-chloro-2,3-dimethylthiochromen-4-one
CID 86172878
1-(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)ethanone
CID 43155242

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one?
The IUPAC name of 1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one (CID 146010797) is 1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one.
What is the SMILES notation for 1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one?
The canonical SMILES for 1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one is Cc1c(C(=O)C(F)(F)C(F)(F)C(F)(F)F)sc2ccc(Cl)cc12.
What is the InChIKey of 1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one?
The InChIKey is FMACMPPVBKXJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClF7OS/c1-5-7-4-6(14)2-3-8(7)23-9(5)10(22)11(15,16)12(17,18)13(19,20)21/h2-4H,1H3.
What are the key properties of 1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one?
1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one has a molecular weight of 378.70 g/mol, XLogP of 5.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one is sourced from PubChem (CID 146010797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).