(1R,4S)-2-[(S)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]hepta-2,5-diene

C14H14OS — CID 51012800

IUPAC(1R,4S)-2-[(S)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]hepta-2,5-diene
SMILESCc1ccc([S@](=O)C2=C[C@@H]3C=C[C@H]2C3)cc1
InChIInChI=1S/C14H14OS/c1-10-2-6-13(7-3-10)16(15)14-9-11-4-5-12(14)8-11/h2-7,9,11-12H,8H2,1H3/t11-,12+,16+/m1/s1
InChIKeyJJUMPLXRBILKNG-WQGACYEGSA-N
MW230.33 g/mol
LogP3.19
Rot. Bonds2

About (1R,4S)-2-[(S)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]hepta-2,5-diene

(1R,4S)-2-[(S)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]hepta-2,5-diene (PubChem CID 51012800) has the molecular formula C14H14OS and a molecular weight of 230.33 g/mol. Its IUPAC name is (1R,4S)-2-[(S)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]hepta-2,5-diene.

Molecular Properties

Compound Name(1R,4S)-2-[(S)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]hepta-2,5-diene
PubChem CID51012800
Molecular FormulaC14H14OS
Molecular Weight230.33 g/mol
Exact Mass230.08
IUPAC Name(1R,4S)-2-[(S)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]hepta-2,5-diene
SMILESCc1ccc([S@](=O)C2=C[C@@H]3C=C[C@H]2C3)cc1
InChIInChI=1S/C14H14OS/c1-10-2-6-13(7-3-10)16(15)14-9-11-4-5-12(14)8-11/h2-7,9,11-12H,8H2,1H3/t11-,12+,16+/m1/s1
InChIKeyJJUMPLXRBILKNG-WQGACYEGSA-N
XLogP3.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4S)-2-[(S)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]hepta-2,5-diene?
The IUPAC name of (1R,4S)-2-[(S)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]hepta-2,5-diene (CID 51012800) is (1R,4S)-2-[(S)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]hepta-2,5-diene.
What is the SMILES notation for (1R,4S)-2-[(S)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]hepta-2,5-diene?
The canonical SMILES for (1R,4S)-2-[(S)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]hepta-2,5-diene is Cc1ccc([S@](=O)C2=C[C@@H]3C=C[C@H]2C3)cc1.
What is the InChIKey of (1R,4S)-2-[(S)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]hepta-2,5-diene?
The InChIKey is JJUMPLXRBILKNG-WQGACYEGSA-N. The full InChI is InChI=1S/C14H14OS/c1-10-2-6-13(7-3-10)16(15)14-9-11-4-5-12(14)8-11/h2-7,9,11-12H,8H2,1H3/t11-,12+,16+/m1/s1.
What are the key properties of (1R,4S)-2-[(S)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]hepta-2,5-diene?
(1R,4S)-2-[(S)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]hepta-2,5-diene has a molecular weight of 230.33 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-2-[(S)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]hepta-2,5-diene is sourced from PubChem (CID 51012800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).