2,2-bis(1-bicyclo[2.2.1]heptanyl)-2-sulfanylacetaldehyde

C16H24OS — CID 91349422

IUPAC2,2-bis(1-bicyclo[2.2.1]heptanyl)-2-sulfanylacetaldehyde
SMILESO=CC(S)(C12CCC(CC1)C2)C12CCC(CC1)C2
InChIInChI=1S/C16H24OS/c17-11-16(18,14-5-1-12(9-14)2-6-14)15-7-3-13(10-15)4-8-15/h11-13,18H,1-10H2
InChIKeyWTCXNLQFPARLGP-UHFFFAOYSA-N
MW264.43 g/mol
LogP4.01
Rot. Bonds3

About 2,2-bis(1-bicyclo[2.2.1]heptanyl)-2-sulfanylacetaldehyde

2,2-bis(1-bicyclo[2.2.1]heptanyl)-2-sulfanylacetaldehyde (PubChem CID 91349422) has the molecular formula C16H24OS and a molecular weight of 264.43 g/mol. Its IUPAC name is 2,2-bis(1-bicyclo[2.2.1]heptanyl)-2-sulfanylacetaldehyde.

Molecular Properties

Compound Name2,2-bis(1-bicyclo[2.2.1]heptanyl)-2-sulfanylacetaldehyde
PubChem CID91349422
Molecular FormulaC16H24OS
Molecular Weight264.43 g/mol
Exact Mass264.15
IUPAC Name2,2-bis(1-bicyclo[2.2.1]heptanyl)-2-sulfanylacetaldehyde
SMILESO=CC(S)(C12CCC(CC1)C2)C12CCC(CC1)C2
InChIInChI=1S/C16H24OS/c17-11-16(18,14-5-1-12(9-14)2-6-14)15-7-3-13(10-15)4-8-15/h11-13,18H,1-10H2
InChIKeyWTCXNLQFPARLGP-UHFFFAOYSA-N
XLogP4.01
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.43
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2,2-bis(1-bicyclo[2.2.1]heptanyl)-2-sulfanylacetaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(1-bicyclo[2.2.1]heptanyl)-2-sulfanylacetaldehyde?
The IUPAC name of 2,2-bis(1-bicyclo[2.2.1]heptanyl)-2-sulfanylacetaldehyde (CID 91349422) is 2,2-bis(1-bicyclo[2.2.1]heptanyl)-2-sulfanylacetaldehyde.
What is the SMILES notation for 2,2-bis(1-bicyclo[2.2.1]heptanyl)-2-sulfanylacetaldehyde?
The canonical SMILES for 2,2-bis(1-bicyclo[2.2.1]heptanyl)-2-sulfanylacetaldehyde is O=CC(S)(C12CCC(CC1)C2)C12CCC(CC1)C2.
What is the InChIKey of 2,2-bis(1-bicyclo[2.2.1]heptanyl)-2-sulfanylacetaldehyde?
The InChIKey is WTCXNLQFPARLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24OS/c17-11-16(18,14-5-1-12(9-14)2-6-14)15-7-3-13(10-15)4-8-15/h11-13,18H,1-10H2.
What are the key properties of 2,2-bis(1-bicyclo[2.2.1]heptanyl)-2-sulfanylacetaldehyde?
2,2-bis(1-bicyclo[2.2.1]heptanyl)-2-sulfanylacetaldehyde has a molecular weight of 264.43 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(1-bicyclo[2.2.1]heptanyl)-2-sulfanylacetaldehyde is sourced from PubChem (CID 91349422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).