(1S,4R)-2,3-bis(phenylsulfanyl)bicyclo[2.2.1]hepta-2,5-diene

C19H16S2 — CID 101221625

IUPAC(1S,4R)-2,3-bis(phenylsulfanyl)bicyclo[2.2.1]hepta-2,5-diene
SMILESC1=C[C@H]2C[C@@H]1C(Sc1ccccc1)=C2Sc1ccccc1
InChIInChI=1S/C19H16S2/c1-3-7-16(8-4-1)20-18-14-11-12-15(13-14)19(18)21-17-9-5-2-6-10-17/h1-12,14-15H,13H2/t14-,15+
InChIKeyOXKNTMCUHPEBNI-GASCZTMLSA-N
MW308.47 g/mol
LogP5.99
Rot. Bonds4

About (1S,4R)-2,3-bis(phenylsulfanyl)bicyclo[2.2.1]hepta-2,5-diene

(1S,4R)-2,3-bis(phenylsulfanyl)bicyclo[2.2.1]hepta-2,5-diene (PubChem CID 101221625) has the molecular formula C19H16S2 and a molecular weight of 308.47 g/mol. Its IUPAC name is (1S,4R)-2,3-bis(phenylsulfanyl)bicyclo[2.2.1]hepta-2,5-diene.

Molecular Properties

Compound Name(1S,4R)-2,3-bis(phenylsulfanyl)bicyclo[2.2.1]hepta-2,5-diene
PubChem CID101221625
Molecular FormulaC19H16S2
Molecular Weight308.47 g/mol
Exact Mass308.07
IUPAC Name(1S,4R)-2,3-bis(phenylsulfanyl)bicyclo[2.2.1]hepta-2,5-diene
SMILESC1=C[C@H]2C[C@@H]1C(Sc1ccccc1)=C2Sc1ccccc1
InChIInChI=1S/C19H16S2/c1-3-7-16(8-4-1)20-18-14-11-12-15(13-14)19(18)21-17-9-5-2-6-10-17/h1-12,14-15H,13H2/t14-,15+
InChIKeyOXKNTMCUHPEBNI-GASCZTMLSA-N
XLogP5.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.47
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (1S,4R)-2,3-bis(phenylsulfanyl)bicyclo[2.2.1]hepta-2,5-diene?
The IUPAC name of (1S,4R)-2,3-bis(phenylsulfanyl)bicyclo[2.2.1]hepta-2,5-diene (CID 101221625) is (1S,4R)-2,3-bis(phenylsulfanyl)bicyclo[2.2.1]hepta-2,5-diene.
What is the SMILES notation for (1S,4R)-2,3-bis(phenylsulfanyl)bicyclo[2.2.1]hepta-2,5-diene?
The canonical SMILES for (1S,4R)-2,3-bis(phenylsulfanyl)bicyclo[2.2.1]hepta-2,5-diene is C1=C[C@H]2C[C@@H]1C(Sc1ccccc1)=C2Sc1ccccc1.
What is the InChIKey of (1S,4R)-2,3-bis(phenylsulfanyl)bicyclo[2.2.1]hepta-2,5-diene?
The InChIKey is OXKNTMCUHPEBNI-GASCZTMLSA-N. The full InChI is InChI=1S/C19H16S2/c1-3-7-16(8-4-1)20-18-14-11-12-15(13-14)19(18)21-17-9-5-2-6-10-17/h1-12,14-15H,13H2/t14-,15+.
What are the key properties of (1S,4R)-2,3-bis(phenylsulfanyl)bicyclo[2.2.1]hepta-2,5-diene?
(1S,4R)-2,3-bis(phenylsulfanyl)bicyclo[2.2.1]hepta-2,5-diene has a molecular weight of 308.47 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-2,3-bis(phenylsulfanyl)bicyclo[2.2.1]hepta-2,5-diene is sourced from PubChem (CID 101221625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).