bicyclo[2.2.1]heptane-2-carboxylic acid;3-(4-methylsulfanylphenyl)prop-2-enoic acid

C18H22O4S — CID 158661658

IUPACbicyclo[2.2.1]heptane-2-carboxylic acid;3-(4-methylsulfanylphenyl)prop-2-enoic acid
SMILESCSc1ccc(C=CC(=O)O)cc1.O=C(O)C1CC2CCC1C2
InChIInChI=1S/C10H10O2S.C8H12O2/c1-13-9-5-2-8(3-6-9)4-7-10(11)12;9-8(10)7-4-5-1-2-6(7)3-5/h2-7H,1H3,(H,11,12);5-7H,1-4H2,(H,9,10)
InChIKeyICVHNQLPFBFIDS-UHFFFAOYSA-N
MW334.44 g/mol
LogP4.01
Rot. Bonds4

About bicyclo[2.2.1]heptane-2-carboxylic acid;3-(4-methylsulfanylphenyl)prop-2-enoic acid

bicyclo[2.2.1]heptane-2-carboxylic acid;3-(4-methylsulfanylphenyl)prop-2-enoic acid (PubChem CID 158661658) has the molecular formula C18H22O4S and a molecular weight of 334.44 g/mol. Its IUPAC name is bicyclo[2.2.1]heptane-2-carboxylic acid;3-(4-methylsulfanylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Namebicyclo[2.2.1]heptane-2-carboxylic acid;3-(4-methylsulfanylphenyl)prop-2-enoic acid
PubChem CID158661658
Molecular FormulaC18H22O4S
Molecular Weight334.44 g/mol
Exact Mass334.12
IUPAC Namebicyclo[2.2.1]heptane-2-carboxylic acid;3-(4-methylsulfanylphenyl)prop-2-enoic acid
SMILESCSc1ccc(C=CC(=O)O)cc1.O=C(O)C1CC2CCC1C2
InChIInChI=1S/C10H10O2S.C8H12O2/c1-13-9-5-2-8(3-6-9)4-7-10(11)12;9-8(10)7-4-5-1-2-6(7)3-5/h2-7H,1H3,(H,11,12);5-7H,1-4H2,(H,9,10)
InChIKeyICVHNQLPFBFIDS-UHFFFAOYSA-N
XLogP4.01
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3z)-3-(4-(Methylthio)benzylidene)-6-fluoro-3,3a-dihydro-2-methyl-2h-indene-1-carboxylic acid
CID 129847151
3-(5-fluoro-2-methyl-4-methylsulfanylphenyl)-2-(3H-inden-1-yl)prop-2-enoic acid
CID 54275273
(Z)-2-(6-fluoro-2-methyl-3H-inden-1-yl)-3-(4-methylsulfanylphenyl)prop-2-enoic acid
CID 69792295
2-(6-fluoro-2-methyl-3H-inden-1-yl)-3-(4-methylsulfanylphenyl)prop-2-enoic acid
CID 69792572
(E)-2-(6-fluoro-2-methyl-3H-inden-1-yl)-3-(4-methylsulfanylphenyl)prop-2-enoic acid
CID 139628499
2-[6-Fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]-1,2-dihydroinden-1-yl]acetic acid
CID 162464094
2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]-1,2-dihydroinden-1-yl]acetic acid
CID 166722062
Dimethyl 3-(4-methylphenyl)sulfanyl-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene-7,8-dicarboxylate
CID 72986579
7-[3-(Phenylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl]heptanoic acid
CID 20215290
2-(2-methylphenyl)-3-(4-methylthiophenyl)propenoic Acid
CID 53634959
7-[(1S,2S,3R,4R)-3-(phenylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl]heptanoic acid
CID 53973682
3-Phenyl-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoic acid
CID 54093215

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]heptane-2-carboxylic acid;3-(4-methylsulfanylphenyl)prop-2-enoic acid?
The IUPAC name of bicyclo[2.2.1]heptane-2-carboxylic acid;3-(4-methylsulfanylphenyl)prop-2-enoic acid (CID 158661658) is bicyclo[2.2.1]heptane-2-carboxylic acid;3-(4-methylsulfanylphenyl)prop-2-enoic acid.
What is the SMILES notation for bicyclo[2.2.1]heptane-2-carboxylic acid;3-(4-methylsulfanylphenyl)prop-2-enoic acid?
The canonical SMILES for bicyclo[2.2.1]heptane-2-carboxylic acid;3-(4-methylsulfanylphenyl)prop-2-enoic acid is CSc1ccc(C=CC(=O)O)cc1.O=C(O)C1CC2CCC1C2.
What is the InChIKey of bicyclo[2.2.1]heptane-2-carboxylic acid;3-(4-methylsulfanylphenyl)prop-2-enoic acid?
The InChIKey is ICVHNQLPFBFIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2S.C8H12O2/c1-13-9-5-2-8(3-6-9)4-7-10(11)12;9-8(10)7-4-5-1-2-6(7)3-5/h2-7H,1H3,(H,11,12);5-7H,1-4H2,(H,9,10).
What are the key properties of bicyclo[2.2.1]heptane-2-carboxylic acid;3-(4-methylsulfanylphenyl)prop-2-enoic acid?
bicyclo[2.2.1]heptane-2-carboxylic acid;3-(4-methylsulfanylphenyl)prop-2-enoic acid has a molecular weight of 334.44 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]heptane-2-carboxylic acid;3-(4-methylsulfanylphenyl)prop-2-enoic acid is sourced from PubChem (CID 158661658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).