2-(3-chloro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetic acid

C10H11ClO2S — CID 84794083

IUPAC2-(3-chloro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetic acid
SMILESO=C(O)Cc1sc2c(c1Cl)CCCC2
InChIInChI=1S/C10H11ClO2S/c11-10-6-3-1-2-4-7(6)14-8(10)5-9(12)13/h1-5H2,(H,12,13)
InChIKeyCTSREJJYIGQWIL-UHFFFAOYSA-N
MW230.72 g/mol
LogP2.91
Rot. Bonds2

About 2-(3-chloro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetic acid

2-(3-chloro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetic acid (PubChem CID 84794083) has the molecular formula C10H11ClO2S and a molecular weight of 230.72 g/mol. Its IUPAC name is 2-(3-chloro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetic acid.

Molecular Properties

Compound Name2-(3-chloro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetic acid
PubChem CID84794083
Molecular FormulaC10H11ClO2S
Molecular Weight230.72 g/mol
Exact Mass230.02
IUPAC Name2-(3-chloro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetic acid
SMILESO=C(O)Cc1sc2c(c1Cl)CCCC2
InChIInChI=1S/C10H11ClO2S/c11-10-6-3-1-2-4-7(6)14-8(10)5-9(12)13/h1-5H2,(H,12,13)
InChIKeyCTSREJJYIGQWIL-UHFFFAOYSA-N
XLogP2.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.72
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-2-one
CID 84792488
2-(2-cyclopropyl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 167690830
2-(5-chloro-3-methylthiophen-2-yl)acetic acid;cyclopropane
CID 70630643
2-amino-1-(3-chloro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanol
CID 84795152
2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 20676172
3-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-2-amine
CID 84766581
3-amino-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
CID 82398824
2-bromo-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid
CID 82374906
2-(3-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)acetic acid
CID 18770874
(4-chloro-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)methanol
CID 66603517
3-(3-carboxypropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
CID 23853377
2-[(3-chloro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]-6-methoxy-3,4,4a,5,6,7,8,8a-octahydroisoquinolin-2-ium-7-ol
CID 24868878

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetic acid?
The IUPAC name of 2-(3-chloro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetic acid (CID 84794083) is 2-(3-chloro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetic acid.
What is the SMILES notation for 2-(3-chloro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetic acid?
The canonical SMILES for 2-(3-chloro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetic acid is O=C(O)Cc1sc2c(c1Cl)CCCC2.
What is the InChIKey of 2-(3-chloro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetic acid?
The InChIKey is CTSREJJYIGQWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO2S/c11-10-6-3-1-2-4-7(6)14-8(10)5-9(12)13/h1-5H2,(H,12,13).
What are the key properties of 2-(3-chloro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetic acid?
2-(3-chloro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetic acid has a molecular weight of 230.72 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetic acid is sourced from PubChem (CID 84794083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).