12,12,13,13-tetramethyl-6-(1-methylcyclooctyl)tetradecane-6-thiol

C27H54S — CID 89351413

IUPAC12,12,13,13-tetramethyl-6-(1-methylcyclooctyl)tetradecane-6-thiol
SMILESCCCCCC(S)(CCCCCC(C)(C)C(C)(C)C)C1(C)CCCCCCC1
InChIInChI=1S/C27H54S/c1-8-9-14-22-27(28,26(7)20-16-11-10-12-17-21-26)23-18-13-15-19-25(5,6)24(2,3)4/h28H,8-23H2,1-7H3
InChIKeyMALHGHANEWGYBF-UHFFFAOYSA-N
MW410.80 g/mol
LogP10.01
Rot. Bonds11

About 12,12,13,13-tetramethyl-6-(1-methylcyclooctyl)tetradecane-6-thiol

12,12,13,13-tetramethyl-6-(1-methylcyclooctyl)tetradecane-6-thiol (PubChem CID 89351413) has the molecular formula C27H54S and a molecular weight of 410.80 g/mol. Its IUPAC name is 12,12,13,13-tetramethyl-6-(1-methylcyclooctyl)tetradecane-6-thiol.

Molecular Properties

Compound Name12,12,13,13-tetramethyl-6-(1-methylcyclooctyl)tetradecane-6-thiol
PubChem CID89351413
Molecular FormulaC27H54S
Molecular Weight410.80 g/mol
Exact Mass410.39
IUPAC Name12,12,13,13-tetramethyl-6-(1-methylcyclooctyl)tetradecane-6-thiol
SMILESCCCCCC(S)(CCCCCC(C)(C)C(C)(C)C)C1(C)CCCCCCC1
InChIInChI=1S/C27H54S/c1-8-9-14-22-27(28,26(7)20-16-11-10-12-17-21-26)23-18-13-15-19-25(5,6)24(2,3)4/h28H,8-23H2,1-7H3
InChIKeyMALHGHANEWGYBF-UHFFFAOYSA-N
XLogP10.01
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.80
LogP ≤ 510.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(4,4-Dimethylpentan-2-yl)-5,7,7-trimethyloctane-1-thiol
CID 3455375
2,12,12-Trimethyltridecane-2-thiol
CID 109859
1-Nonylcyclooctane-1-thiol
CID 20163421
1-Decylcyclooctane-1-thiol
CID 20163422
1-Octylcyclooctane-1-thiol
CID 20163424
2,4,4,6,6,8,8-Heptamethylpentadecane-2-thiol
CID 21432942
2,2,4,6,6,8,8-Heptamethylnonane-4-thiol
CID 21981727
4,4,5,5,7,8,8-Heptamethylnonane-1-thiol
CID 23534912
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Hexadecamethylcyclooctane
CID 23565910
1,1-Ditert-butylcyclooctane
CID 57938671
1-Ethyl-1,2,2,4,4,6,6-heptapropylcyclooctane
CID 59037493
1,1,2,2,5,5,6,6-Octamethylcyclooctane
CID 59222923

Frequently Asked Questions

What is the IUPAC name of 12,12,13,13-tetramethyl-6-(1-methylcyclooctyl)tetradecane-6-thiol?
The IUPAC name of 12,12,13,13-tetramethyl-6-(1-methylcyclooctyl)tetradecane-6-thiol (CID 89351413) is 12,12,13,13-tetramethyl-6-(1-methylcyclooctyl)tetradecane-6-thiol.
What is the SMILES notation for 12,12,13,13-tetramethyl-6-(1-methylcyclooctyl)tetradecane-6-thiol?
The canonical SMILES for 12,12,13,13-tetramethyl-6-(1-methylcyclooctyl)tetradecane-6-thiol is CCCCCC(S)(CCCCCC(C)(C)C(C)(C)C)C1(C)CCCCCCC1.
What is the InChIKey of 12,12,13,13-tetramethyl-6-(1-methylcyclooctyl)tetradecane-6-thiol?
The InChIKey is MALHGHANEWGYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54S/c1-8-9-14-22-27(28,26(7)20-16-11-10-12-17-21-26)23-18-13-15-19-25(5,6)24(2,3)4/h28H,8-23H2,1-7H3.
What are the key properties of 12,12,13,13-tetramethyl-6-(1-methylcyclooctyl)tetradecane-6-thiol?
12,12,13,13-tetramethyl-6-(1-methylcyclooctyl)tetradecane-6-thiol has a molecular weight of 410.80 g/mol, XLogP of 10.01, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12,13,13-tetramethyl-6-(1-methylcyclooctyl)tetradecane-6-thiol is sourced from PubChem (CID 89351413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).