2-(3,5-ditert-butylphenyl)sulfanylcyclooctan-1-ol

C22H36OS — CID 19000495

IUPAC2-(3,5-ditert-butylphenyl)sulfanylcyclooctan-1-ol
SMILESCC(C)(C)c1cc(SC2CCCCCCC2O)cc(C(C)(C)C)c1
InChIInChI=1S/C22H36OS/c1-21(2,3)16-13-17(22(4,5)6)15-18(14-16)24-20-12-10-8-7-9-11-19(20)23/h13-15,19-20,23H,7-12H2,1-6H3
InChIKeyCLBCSIZDRWBTDI-UHFFFAOYSA-N
MW348.60 g/mol
LogP6.46
Rot. Bonds2

About 2-(3,5-ditert-butylphenyl)sulfanylcyclooctan-1-ol

2-(3,5-ditert-butylphenyl)sulfanylcyclooctan-1-ol (PubChem CID 19000495) has the molecular formula C22H36OS and a molecular weight of 348.60 g/mol. Its IUPAC name is 2-(3,5-ditert-butylphenyl)sulfanylcyclooctan-1-ol.

Molecular Properties

Compound Name2-(3,5-ditert-butylphenyl)sulfanylcyclooctan-1-ol
PubChem CID19000495
Molecular FormulaC22H36OS
Molecular Weight348.60 g/mol
Exact Mass348.25
IUPAC Name2-(3,5-ditert-butylphenyl)sulfanylcyclooctan-1-ol
SMILESCC(C)(C)c1cc(SC2CCCCCCC2O)cc(C(C)(C)C)c1
InChIInChI=1S/C22H36OS/c1-21(2,3)16-13-17(22(4,5)6)15-18(14-16)24-20-12-10-8-7-9-11-19(20)23/h13-15,19-20,23H,7-12H2,1-6H3
InChIKeyCLBCSIZDRWBTDI-UHFFFAOYSA-N
XLogP6.46
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.60
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-ditert-butylphenyl)sulfanylcyclooctan-1-ol?
The IUPAC name of 2-(3,5-ditert-butylphenyl)sulfanylcyclooctan-1-ol (CID 19000495) is 2-(3,5-ditert-butylphenyl)sulfanylcyclooctan-1-ol.
What is the SMILES notation for 2-(3,5-ditert-butylphenyl)sulfanylcyclooctan-1-ol?
The canonical SMILES for 2-(3,5-ditert-butylphenyl)sulfanylcyclooctan-1-ol is CC(C)(C)c1cc(SC2CCCCCCC2O)cc(C(C)(C)C)c1.
What is the InChIKey of 2-(3,5-ditert-butylphenyl)sulfanylcyclooctan-1-ol?
The InChIKey is CLBCSIZDRWBTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36OS/c1-21(2,3)16-13-17(22(4,5)6)15-18(14-16)24-20-12-10-8-7-9-11-19(20)23/h13-15,19-20,23H,7-12H2,1-6H3.
What are the key properties of 2-(3,5-ditert-butylphenyl)sulfanylcyclooctan-1-ol?
2-(3,5-ditert-butylphenyl)sulfanylcyclooctan-1-ol has a molecular weight of 348.60 g/mol, XLogP of 6.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-ditert-butylphenyl)sulfanylcyclooctan-1-ol is sourced from PubChem (CID 19000495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).