3-chloro-5,7-difluoro-2-methyl-1-benzothiophene;propane

C12H13ClF2S — CID 143670316

IUPAC3-chloro-5,7-difluoro-2-methyl-1-benzothiophene;propane
SMILESCCC.Cc1sc2c(F)cc(F)cc2c1Cl
InChIInChI=1S/C9H5ClF2S.C3H8/c1-4-8(10)6-2-5(11)3-7(12)9(6)13-4;1-3-2/h2-3H,1H3;3H2,1-2H3
InChIKeyAAIKWPORZSLNBV-UHFFFAOYSA-N
MW262.75 g/mol
LogP5.56
Rot. Bonds

About 3-chloro-5,7-difluoro-2-methyl-1-benzothiophene;propane

3-chloro-5,7-difluoro-2-methyl-1-benzothiophene;propane (PubChem CID 143670316) has the molecular formula C12H13ClF2S and a molecular weight of 262.75 g/mol. Its IUPAC name is 3-chloro-5,7-difluoro-2-methyl-1-benzothiophene;propane.

Molecular Properties

Compound Name3-chloro-5,7-difluoro-2-methyl-1-benzothiophene;propane
PubChem CID143670316
Molecular FormulaC12H13ClF2S
Molecular Weight262.75 g/mol
Exact Mass262.04
IUPAC Name3-chloro-5,7-difluoro-2-methyl-1-benzothiophene;propane
SMILESCCC.Cc1sc2c(F)cc(F)cc2c1Cl
InChIInChI=1S/C9H5ClF2S.C3H8/c1-4-8(10)6-2-5(11)3-7(12)9(6)13-4;1-3-2/h2-3H,1H3;3H2,1-2H3
InChIKeyAAIKWPORZSLNBV-UHFFFAOYSA-N
XLogP5.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.75
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-butan-2-yl-3-chloro-5,7-difluoro-1-benzothiophene
CID 71088766
7-chloro-5-fluoro-3-iodo-2-methyl-1-benzothiophene
CID 142472643
7-chloro-2,4-difluorodibenzothiophene
CID 156704591
7-chloro-3-ethyl-5-fluoro-1-benzothiophene
CID 130805932
7-chloro-5-fluoro-2-methyl-1-benzothiophene-3-carbaldehyde
CID 135380136
3-ethyl-5-fluoro-7-methyl-1-benzothiophene
CID 131060314
(5,7-difluoro-3-propan-2-yl-1-benzothiophen-2-yl)methanamine
CID 114378271
7-chloro-5-fluoro-3-methyl-1-benzothiophene
CID 91881897
N-[(5,7-difluoro-3-propyl-1-benzothiophen-2-yl)methyl]propan-2-amine
CID 114378266
3,6-dichloro-2-methyl-1-benzothiophene;ethane
CID 144669158
ethane;1-fluoro-3,5-dimethylbenzene;propane
CID 143107717
ethane;2-ethyl-1,5-difluoro-3-methylbenzene
CID 142885639

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5,7-difluoro-2-methyl-1-benzothiophene;propane?
The IUPAC name of 3-chloro-5,7-difluoro-2-methyl-1-benzothiophene;propane (CID 143670316) is 3-chloro-5,7-difluoro-2-methyl-1-benzothiophene;propane.
What is the SMILES notation for 3-chloro-5,7-difluoro-2-methyl-1-benzothiophene;propane?
The canonical SMILES for 3-chloro-5,7-difluoro-2-methyl-1-benzothiophene;propane is CCC.Cc1sc2c(F)cc(F)cc2c1Cl.
What is the InChIKey of 3-chloro-5,7-difluoro-2-methyl-1-benzothiophene;propane?
The InChIKey is AAIKWPORZSLNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF2S.C3H8/c1-4-8(10)6-2-5(11)3-7(12)9(6)13-4;1-3-2/h2-3H,1H3;3H2,1-2H3.
What are the key properties of 3-chloro-5,7-difluoro-2-methyl-1-benzothiophene;propane?
3-chloro-5,7-difluoro-2-methyl-1-benzothiophene;propane has a molecular weight of 262.75 g/mol, XLogP of 5.56, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5,7-difluoro-2-methyl-1-benzothiophene;propane is sourced from PubChem (CID 143670316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).