4-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)cyclohexane-1-carboxylic acid

C16H20O3S — CID 114451124

IUPAC4-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(OCC2CSc3ccccc32)CC1
InChIInChI=1S/C16H20O3S/c17-16(18)11-5-7-13(8-6-11)19-9-12-10-20-15-4-2-1-3-14(12)15/h1-4,11-13H,5-10H2,(H,17,18)
InChIKeyCVDKVNAVFHOBGJ-UHFFFAOYSA-N
MW292.40 g/mol
LogP3.54
Rot. Bonds4

About 4-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)cyclohexane-1-carboxylic acid

4-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)cyclohexane-1-carboxylic acid (PubChem CID 114451124) has the molecular formula C16H20O3S and a molecular weight of 292.40 g/mol. Its IUPAC name is 4-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)cyclohexane-1-carboxylic acid
PubChem CID114451124
Molecular FormulaC16H20O3S
Molecular Weight292.40 g/mol
Exact Mass292.11
IUPAC Name4-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(OCC2CSc3ccccc32)CC1
InChIInChI=1S/C16H20O3S/c17-16(18)11-5-7-13(8-6-11)19-9-12-10-20-15-4-2-1-3-14(12)15/h1-4,11-13H,5-10H2,(H,17,18)
InChIKeyCVDKVNAVFHOBGJ-UHFFFAOYSA-N
XLogP3.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-Dihydro-1-benzothiophene-3-carboxylic acid
CID 54594261
(1S,2R,5Z,10R,11S,12R,16S)-2-hydroxy-2,6,10-trimethyl-15-(phenylsulfanylmethyl)-13,18-dioxatricyclo[9.6.1.012,16]octadec-5-en-14-one
CID 90661039
4-[2-(4-Fluorophenyl)sulfanylethoxy]cyclohexane-1-carboxylic acid
CID 114450922
4-[2-(2-Fluorophenyl)sulfanylethoxy]cyclohexane-1-carboxylic acid
CID 114451221
(1S,2R,5E,10R,11S,12R,16S)-2-hydroxy-2,6,10-trimethyl-15-(phenylsulfanylmethyl)-13,18-dioxatricyclo[9.6.1.012,16]octadec-5-en-14-one
CID 5469629
(3R,3aR,6S,7aR)-6-hydroxy-6-methyl-3-[(2-methylphenyl)sulfanylmethyl]-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione
CID 10914191
5-Hydroxy-8-phenyl-6-phenylsulfanyloctanoic acid
CID 13105332
(5R,6R)-5-hydroxy-8-phenyl-6-phenylsulfanyloctanoic acid
CID 13105333
(5R,6S)-5-hydroxy-6-phenyl-6-phenylsulfanylhexanoic acid
CID 13105343
Ethyl 2,3-dihydrobenzo[b]thiophene-3-carboxylate
CID 13621285
2-(2-ethoxycarbonyl-3-ethyl-2H-1-benzothiophen-3-yl)acetic acid
CID 21243319
propan-2-yl 4-(2-benzylsulfanylphenyl)-6-hydroxy-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate
CID 54699079

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)cyclohexane-1-carboxylic acid (CID 114451124) is 4-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)cyclohexane-1-carboxylic acid is O=C(O)C1CCC(OCC2CSc3ccccc32)CC1.
What is the InChIKey of 4-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)cyclohexane-1-carboxylic acid?
The InChIKey is CVDKVNAVFHOBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3S/c17-16(18)11-5-7-13(8-6-11)19-9-12-10-20-15-4-2-1-3-14(12)15/h1-4,11-13H,5-10H2,(H,17,18).
What are the key properties of 4-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)cyclohexane-1-carboxylic acid?
4-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)cyclohexane-1-carboxylic acid has a molecular weight of 292.40 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 114451124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).