1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)cyclopropane-1-carboxylic acid

C12H14O2S — CID 96794208

IUPAC1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2cc3c(s2)CCCC3)CC1
InChIInChI=1S/C12H14O2S/c13-11(14)12(5-6-12)10-7-8-3-1-2-4-9(8)15-10/h7H,1-6H2,(H,13,14)
InChIKeyTUBSBKWVGJKBGN-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.74
Rot. Bonds2

About 1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)cyclopropane-1-carboxylic acid

1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)cyclopropane-1-carboxylic acid (PubChem CID 96794208) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is 1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)cyclopropane-1-carboxylic acid
PubChem CID96794208
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Name1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2cc3c(s2)CCCC3)CC1
InChIInChI=1S/C12H14O2S/c13-11(14)12(5-6-12)10-7-8-3-1-2-4-9(8)15-10/h7H,1-6H2,(H,13,14)
InChIKeyTUBSBKWVGJKBGN-UHFFFAOYSA-N
XLogP2.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5,5-dioxo-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)cyclobutane-1-carboxylic acid
CID 84813843
1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)cyclobutan-1-amine
CID 96770978
bis(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 140811828
1-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119250756
N-[1-(hydroxymethyl)cyclobutyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 115877894
3-amino-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiophene-2-carboxylic acid
CID 83034923
4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 25236556
1-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclopentane-1-carboxylic acid
CID 117047079
1-thieno[3,2-d][1,3]oxazol-5-ylcyclopentane-1-carboxylic acid
CID 82621200
2-amino-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
CID 10657175
N-(3,3-dimethylcyclopentyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 114550474
2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)propanedinitrile
CID 79169023

Frequently Asked Questions

What is the IUPAC name of 1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)cyclopropane-1-carboxylic acid (CID 96794208) is 1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)cyclopropane-1-carboxylic acid is O=C(O)C1(c2cc3c(s2)CCCC3)CC1.
What is the InChIKey of 1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)cyclopropane-1-carboxylic acid?
The InChIKey is TUBSBKWVGJKBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S/c13-11(14)12(5-6-12)10-7-8-3-1-2-4-9(8)15-10/h7H,1-6H2,(H,13,14).
What are the key properties of 1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)cyclopropane-1-carboxylic acid?
1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)cyclopropane-1-carboxylic acid has a molecular weight of 222.31 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 96794208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).