2,4-bis(1-adamantyl)-6-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)benzenethiol

C37H52S — CID 146580318

IUPAC2,4-bis(1-adamantyl)-6-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)benzenethiol
SMILESCC1CC2CC(C1)CC(C)(c1cc(C34CC5CC(CC(C5)C3)C4)cc(C34CC5CC(CC(C5)C3)C4)c1S)C2
InChIInChI=1S/C37H52S/c1-22-3-23-5-24(4-22)15-35(2,14-23)32-12-31(36-16-25-6-26(17-36)8-27(7-25)18-36)13-33(34(32)38)37-19-28-9-29(20-37)11-30(10-28)21-37/h12-13,22-30,38H,3-11,14-21H2,1-2H3
InChIKeyLBABNNNZSQVKKR-UHFFFAOYSA-N
MW528.89 g/mol
LogP10.01
Rot. Bonds3

About 2,4-bis(1-adamantyl)-6-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)benzenethiol

2,4-bis(1-adamantyl)-6-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)benzenethiol (PubChem CID 146580318) has the molecular formula C37H52S and a molecular weight of 528.89 g/mol. Its IUPAC name is 2,4-bis(1-adamantyl)-6-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)benzenethiol.

Molecular Properties

Compound Name2,4-bis(1-adamantyl)-6-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)benzenethiol
PubChem CID146580318
Molecular FormulaC37H52S
Molecular Weight528.89 g/mol
Exact Mass528.38
IUPAC Name2,4-bis(1-adamantyl)-6-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)benzenethiol
SMILESCC1CC2CC(C1)CC(C)(c1cc(C34CC5CC(CC(C5)C3)C4)cc(C34CC5CC(CC(C5)C3)C4)c1S)C2
InChIInChI=1S/C37H52S/c1-22-3-23-5-24(4-22)15-35(2,14-23)32-12-31(36-16-25-6-26(17-36)8-27(7-25)18-36)13-33(34(32)38)37-19-28-9-29(20-37)11-30(10-28)21-37/h12-13,22-30,38H,3-11,14-21H2,1-2H3
InChIKeyLBABNNNZSQVKKR-UHFFFAOYSA-N
XLogP10.01
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.89
LogP ≤ 510.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(1-adamantyl)-6-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)benzenethiol?
The IUPAC name of 2,4-bis(1-adamantyl)-6-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)benzenethiol (CID 146580318) is 2,4-bis(1-adamantyl)-6-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)benzenethiol.
What is the SMILES notation for 2,4-bis(1-adamantyl)-6-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)benzenethiol?
The canonical SMILES for 2,4-bis(1-adamantyl)-6-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)benzenethiol is CC1CC2CC(C1)CC(C)(c1cc(C34CC5CC(CC(C5)C3)C4)cc(C34CC5CC(CC(C5)C3)C4)c1S)C2.
What is the InChIKey of 2,4-bis(1-adamantyl)-6-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)benzenethiol?
The InChIKey is LBABNNNZSQVKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52S/c1-22-3-23-5-24(4-22)15-35(2,14-23)32-12-31(36-16-25-6-26(17-36)8-27(7-25)18-36)13-33(34(32)38)37-19-28-9-29(20-37)11-30(10-28)21-37/h12-13,22-30,38H,3-11,14-21H2,1-2H3.
What are the key properties of 2,4-bis(1-adamantyl)-6-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)benzenethiol?
2,4-bis(1-adamantyl)-6-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)benzenethiol has a molecular weight of 528.89 g/mol, XLogP of 10.01, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(1-adamantyl)-6-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)benzenethiol is sourced from PubChem (CID 146580318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).