2-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]butanoic acid

C13H13ClO2S2 — CID 105352983

IUPAC2-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]butanoic acid
SMILESCCC(SCc1sc2ccccc2c1Cl)C(=O)O
InChIInChI=1S/C13H13ClO2S2/c1-2-9(13(15)16)17-7-11-12(14)8-5-3-4-6-10(8)18-11/h3-6,9H,2,7H2,1H3,(H,15,16)
InChIKeyBQOUJLNKNMSQJC-UHFFFAOYSA-N
MW300.83 g/mol
LogP4.65
Rot. Bonds5

About 2-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]butanoic acid

2-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]butanoic acid (PubChem CID 105352983) has the molecular formula C13H13ClO2S2 and a molecular weight of 300.83 g/mol. Its IUPAC name is 2-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]butanoic acid
PubChem CID105352983
Molecular FormulaC13H13ClO2S2
Molecular Weight300.83 g/mol
Exact Mass300.00
IUPAC Name2-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]butanoic acid
SMILESCCC(SCc1sc2ccccc2c1Cl)C(=O)O
InChIInChI=1S/C13H13ClO2S2/c1-2-9(13(15)16)17-7-11-12(14)8-5-3-4-6-10(8)18-11/h3-6,9H,2,7H2,1H3,(H,15,16)
InChIKeyBQOUJLNKNMSQJC-UHFFFAOYSA-N
XLogP4.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.83
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,3-benzothiazol-2-ylmethylsulfanyl)butanoic acid
CID 105352800
2-[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]acetic acid
CID 43442660
2-[(3-chloro-1-benzothiophen-2-yl)methylamino]-N-propylpropanamide
CID 60664128
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-methylsulfanylbutan-2-amine
CID 113494556
2-[(2,6-dimethylphenyl)methylsulfanyl]butanoic acid
CID 105352772
2-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]butanoic acid
CID 105353409
2-[(2-chloroquinolin-3-yl)methylsulfanyl]butanoic acid
CID 105353050
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-methylpentan-2-amine
CID 63453706
4-[(3-chloro-1-benzothiophen-2-yl)methyl-propan-2-ylamino]butanoic acid
CID 60834123
2-[(3-methyl-1-benzothiophen-2-yl)methyl]propanedioic acid
CID 170895361
2-[(4-tert-butylphenyl)methylsulfanyl]butanoic acid
CID 57355922
N-[(3-chloro-1-benzothiophen-2-yl)methyl]hexan-2-amine
CID 63477967

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]butanoic acid?
The IUPAC name of 2-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]butanoic acid (CID 105352983) is 2-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]butanoic acid.
What is the SMILES notation for 2-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]butanoic acid?
The canonical SMILES for 2-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]butanoic acid is CCC(SCc1sc2ccccc2c1Cl)C(=O)O.
What is the InChIKey of 2-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]butanoic acid?
The InChIKey is BQOUJLNKNMSQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO2S2/c1-2-9(13(15)16)17-7-11-12(14)8-5-3-4-6-10(8)18-11/h3-6,9H,2,7H2,1H3,(H,15,16).
What are the key properties of 2-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]butanoic acid?
2-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]butanoic acid has a molecular weight of 300.83 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 105352983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).