4-chloro-2-propylsulfanyl-2,3-dihydro-1-benzothiophene-5-carboxylic acid

C12H13ClO2S2 — CID 91321439

IUPAC4-chloro-2-propylsulfanyl-2,3-dihydro-1-benzothiophene-5-carboxylic acid
SMILESCCCSC1Cc2c(ccc(C(=O)O)c2Cl)S1
InChIInChI=1S/C12H13ClO2S2/c1-2-5-16-10-6-8-9(17-10)4-3-7(11(8)13)12(14)15/h3-4,10H,2,5-6H2,1H3,(H,14,15)
InChIKeyBFFULTRTAFIRPH-UHFFFAOYSA-N
MW288.82 g/mol
LogP4.16
Rot. Bonds4

About 4-chloro-2-propylsulfanyl-2,3-dihydro-1-benzothiophene-5-carboxylic acid

4-chloro-2-propylsulfanyl-2,3-dihydro-1-benzothiophene-5-carboxylic acid (PubChem CID 91321439) has the molecular formula C12H13ClO2S2 and a molecular weight of 288.82 g/mol. Its IUPAC name is 4-chloro-2-propylsulfanyl-2,3-dihydro-1-benzothiophene-5-carboxylic acid.

Molecular Properties

Compound Name4-chloro-2-propylsulfanyl-2,3-dihydro-1-benzothiophene-5-carboxylic acid
PubChem CID91321439
Molecular FormulaC12H13ClO2S2
Molecular Weight288.82 g/mol
Exact Mass288.00
IUPAC Name4-chloro-2-propylsulfanyl-2,3-dihydro-1-benzothiophene-5-carboxylic acid
SMILESCCCSC1Cc2c(ccc(C(=O)O)c2Cl)S1
InChIInChI=1S/C12H13ClO2S2/c1-2-5-16-10-6-8-9(17-10)4-3-7(11(8)13)12(14)15/h3-4,10H,2,5-6H2,1H3,(H,14,15)
InChIKeyBFFULTRTAFIRPH-UHFFFAOYSA-N
XLogP4.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.82
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-2-(4-chloro-2-propylsulfanyl-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohex-2-en-1-one
CID 139911846
3-(3-butyl-4,5-dihydro-1,2-oxazol-5-yl)-2,4-dichlorobenzoic acid
CID 150186966
2,4-dichloro-3-propylbenzoic acid
CID 67726803
6-chloro-2-ethylsulfanylpyridine-3-carboxylic acid
CID 63380230
4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl chloride;4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carboxylic acid
CID 160734092
2-chloro-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoic acid
CID 113371620
(1R)-1-amino-4-chloro-2,3-dihydro-1H-indene-5-carboxylic acid
CID 130839484
sodium;hydride;2,3,4-trichlorobenzoic acid
CID 174433618
2,3-dichloro-4-methylsulfanylbenzoic acid
CID 14745482
2,4-dichloro-3-[[diethyl(oxo)-λ6-sulfanylidene]amino]benzoic acid
CID 118534024
2,4-dichloro-3-methylsulfanylbenzoic acid
CID 151077438
2-butylsulfanyl-4-chlorobenzoic acid
CID 63083046

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-propylsulfanyl-2,3-dihydro-1-benzothiophene-5-carboxylic acid?
The IUPAC name of 4-chloro-2-propylsulfanyl-2,3-dihydro-1-benzothiophene-5-carboxylic acid (CID 91321439) is 4-chloro-2-propylsulfanyl-2,3-dihydro-1-benzothiophene-5-carboxylic acid.
What is the SMILES notation for 4-chloro-2-propylsulfanyl-2,3-dihydro-1-benzothiophene-5-carboxylic acid?
The canonical SMILES for 4-chloro-2-propylsulfanyl-2,3-dihydro-1-benzothiophene-5-carboxylic acid is CCCSC1Cc2c(ccc(C(=O)O)c2Cl)S1.
What is the InChIKey of 4-chloro-2-propylsulfanyl-2,3-dihydro-1-benzothiophene-5-carboxylic acid?
The InChIKey is BFFULTRTAFIRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO2S2/c1-2-5-16-10-6-8-9(17-10)4-3-7(11(8)13)12(14)15/h3-4,10H,2,5-6H2,1H3,(H,14,15).
What are the key properties of 4-chloro-2-propylsulfanyl-2,3-dihydro-1-benzothiophene-5-carboxylic acid?
4-chloro-2-propylsulfanyl-2,3-dihydro-1-benzothiophene-5-carboxylic acid has a molecular weight of 288.82 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-propylsulfanyl-2,3-dihydro-1-benzothiophene-5-carboxylic acid is sourced from PubChem (CID 91321439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).