1,3,3,5,5,7,7-heptamethyl-2,6-bis(2,4,4,5-tetramethylhexan-2-yl)cyclooctane-1-thiol

C35H70S — CID 123168526

IUPAC1,3,3,5,5,7,7-heptamethyl-2,6-bis(2,4,4,5-tetramethylhexan-2-yl)cyclooctane-1-thiol
SMILESCC(C)C(C)(C)CC(C)(C)C1C(C)(C)CC(C)(C)C(C(C)(C)CC(C)(C)C(C)C)C(C)(S)CC1(C)C
InChIInChI=1S/C35H70S/c1-24(2)28(5,6)20-30(9,10)26-31(11,12)22-33(15,16)27(35(19,36)23-34(26,17)18)32(13,14)21-29(7,8)25(3)4/h24-27,36H,20-23H2,1-19H3
InChIKeyGJPSEGGPKUPOLB-UHFFFAOYSA-N
MW523.01 g/mol
LogP11.98
Rot. Bonds8

About 1,3,3,5,5,7,7-heptamethyl-2,6-bis(2,4,4,5-tetramethylhexan-2-yl)cyclooctane-1-thiol

1,3,3,5,5,7,7-heptamethyl-2,6-bis(2,4,4,5-tetramethylhexan-2-yl)cyclooctane-1-thiol (PubChem CID 123168526) has the molecular formula C35H70S and a molecular weight of 523.01 g/mol. Its IUPAC name is 1,3,3,5,5,7,7-heptamethyl-2,6-bis(2,4,4,5-tetramethylhexan-2-yl)cyclooctane-1-thiol.

Molecular Properties

Compound Name1,3,3,5,5,7,7-heptamethyl-2,6-bis(2,4,4,5-tetramethylhexan-2-yl)cyclooctane-1-thiol
PubChem CID123168526
Molecular FormulaC35H70S
Molecular Weight523.01 g/mol
Exact Mass522.52
IUPAC Name1,3,3,5,5,7,7-heptamethyl-2,6-bis(2,4,4,5-tetramethylhexan-2-yl)cyclooctane-1-thiol
SMILESCC(C)C(C)(C)CC(C)(C)C1C(C)(C)CC(C)(C)C(C(C)(C)CC(C)(C)C(C)C)C(C)(S)CC1(C)C
InChIInChI=1S/C35H70S/c1-24(2)28(5,6)20-30(9,10)26-31(11,12)22-33(15,16)27(35(19,36)23-34(26,17)18)32(13,14)21-29(7,8)25(3)4/h24-27,36H,20-23H2,1-19H3
InChIKeyGJPSEGGPKUPOLB-UHFFFAOYSA-N
XLogP11.98
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.01
LogP ≤ 511.98
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 1,3,3,5,5,7,7-heptamethyl-2,6-bis(2,4,4,5-tetramethylhexan-2-yl)cyclooctane-1-thiol?
The IUPAC name of 1,3,3,5,5,7,7-heptamethyl-2,6-bis(2,4,4,5-tetramethylhexan-2-yl)cyclooctane-1-thiol (CID 123168526) is 1,3,3,5,5,7,7-heptamethyl-2,6-bis(2,4,4,5-tetramethylhexan-2-yl)cyclooctane-1-thiol.
What is the SMILES notation for 1,3,3,5,5,7,7-heptamethyl-2,6-bis(2,4,4,5-tetramethylhexan-2-yl)cyclooctane-1-thiol?
The canonical SMILES for 1,3,3,5,5,7,7-heptamethyl-2,6-bis(2,4,4,5-tetramethylhexan-2-yl)cyclooctane-1-thiol is CC(C)C(C)(C)CC(C)(C)C1C(C)(C)CC(C)(C)C(C(C)(C)CC(C)(C)C(C)C)C(C)(S)CC1(C)C.
What is the InChIKey of 1,3,3,5,5,7,7-heptamethyl-2,6-bis(2,4,4,5-tetramethylhexan-2-yl)cyclooctane-1-thiol?
The InChIKey is GJPSEGGPKUPOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H70S/c1-24(2)28(5,6)20-30(9,10)26-31(11,12)22-33(15,16)27(35(19,36)23-34(26,17)18)32(13,14)21-29(7,8)25(3)4/h24-27,36H,20-23H2,1-19H3.
What are the key properties of 1,3,3,5,5,7,7-heptamethyl-2,6-bis(2,4,4,5-tetramethylhexan-2-yl)cyclooctane-1-thiol?
1,3,3,5,5,7,7-heptamethyl-2,6-bis(2,4,4,5-tetramethylhexan-2-yl)cyclooctane-1-thiol has a molecular weight of 523.01 g/mol, XLogP of 11.98, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3,5,5,7,7-heptamethyl-2,6-bis(2,4,4,5-tetramethylhexan-2-yl)cyclooctane-1-thiol is sourced from PubChem (CID 123168526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).