1-(2-hydroxyethyl)-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C9H12O3S — CID 70292464

IUPAC1-(2-hydroxyethyl)-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1CC2C=CC1(CCO)S2
InChIInChI=1S/C9H12O3S/c10-4-3-9-2-1-6(13-9)5-7(9)8(11)12/h1-2,6-7,10H,3-5H2,(H,11,12)
InChIKeyJVAQNIVRWGAIFW-UHFFFAOYSA-N
MW200.26 g/mol
LogP0.88
Rot. Bonds3

About 1-(2-hydroxyethyl)-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

1-(2-hydroxyethyl)-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 70292464) has the molecular formula C9H12O3S and a molecular weight of 200.26 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID70292464
Molecular FormulaC9H12O3S
Molecular Weight200.26 g/mol
Exact Mass200.05
IUPAC Name1-(2-hydroxyethyl)-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1CC2C=CC1(CCO)S2
InChIInChI=1S/C9H12O3S/c10-4-3-9-2-1-6(13-9)5-7(9)8(11)12/h1-2,6-7,10H,3-5H2,(H,11,12)
InChIKeyJVAQNIVRWGAIFW-UHFFFAOYSA-N
XLogP0.88
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,4S)-1-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 131846039
cis-(1R,3S)-3-(hydroxymethyl)-2,2-dimethylcyclobutane-1-carboxylic acid
CID 45084905
2-[(5S,7R)-3-(hydroxymethyl)-1-adamantyl]ethanol
CID 853564
diethyl 2-thiabicyclo[2.2.1]hept-5-ene-3,3-dicarboxylate
CID 14792534
trans-(1S,2S)-2-chloro-2-(hydroxymethyl)cyclopropane-1-carboxylic acid
CID 130820482
bicyclo[2.2.2]oct-5-ene-1,2-dicarboxylic acid
CID 13419746
(1S,4R)-3-(2-hydroxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 91654669
benzene;2,2-dimethylcyclopropane-1-carboxylic acid
CID 144977859
3-(5-chloro-2-sulfanylidenecyclohex-3-ene-1-carbonyl)-1,3-thiazolidine-2-carboxylic acid
CID 123260037
6-oxabicyclo[3.2.1]octane-1,2,4,7-tetracarboxylic acid
CID 90219213
2,2-ditert-butylcyclopropane-1-carboxylic acid
CID 177269081
4-[bis(2-hydroxyethyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid
CID 79216415

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 1-(2-hydroxyethyl)-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 70292464) is 1-(2-hydroxyethyl)-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 1-(2-hydroxyethyl)-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 1-(2-hydroxyethyl)-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1CC2C=CC1(CCO)S2.
What is the InChIKey of 1-(2-hydroxyethyl)-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is JVAQNIVRWGAIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3S/c10-4-3-9-2-1-6(13-9)5-7(9)8(11)12/h1-2,6-7,10H,3-5H2,(H,11,12).
What are the key properties of 1-(2-hydroxyethyl)-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
1-(2-hydroxyethyl)-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 200.26 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 70292464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).