1,3-ditert-butyl-2,5-dimethylcyclohexane;ethane;methanethione

C19H40S — CID 144775424

IUPAC1,3-ditert-butyl-2,5-dimethylcyclohexane;ethane;methanethione
SMILESC=S.CC.CC1CC(C(C)(C)C)C(C)C(C(C)(C)C)C1
InChIInChI=1S/C16H32.C2H6.CH2S/c1-11-9-13(15(3,4)5)12(2)14(10-11)16(6,7)8;2*1-2/h11-14H,9-10H2,1-8H3;1-2H3;1H2
InChIKeyYZSQTMRNFBQHNC-UHFFFAOYSA-N
MW300.60 g/mol
LogP7.02
Rot. Bonds

About 1,3-ditert-butyl-2,5-dimethylcyclohexane;ethane;methanethione

1,3-ditert-butyl-2,5-dimethylcyclohexane;ethane;methanethione (PubChem CID 144775424) has the molecular formula C19H40S and a molecular weight of 300.60 g/mol. Its IUPAC name is 1,3-ditert-butyl-2,5-dimethylcyclohexane;ethane;methanethione.

Molecular Properties

Compound Name1,3-ditert-butyl-2,5-dimethylcyclohexane;ethane;methanethione
PubChem CID144775424
Molecular FormulaC19H40S
Molecular Weight300.60 g/mol
Exact Mass300.29
IUPAC Name1,3-ditert-butyl-2,5-dimethylcyclohexane;ethane;methanethione
SMILESC=S.CC.CC1CC(C(C)(C)C)C(C)C(C(C)(C)C)C1
InChIInChI=1S/C16H32.C2H6.CH2S/c1-11-9-13(15(3,4)5)12(2)14(10-11)16(6,7)8;2*1-2/h11-14H,9-10H2,1-8H3;1-2H3;1H2
InChIKeyYZSQTMRNFBQHNC-UHFFFAOYSA-N
XLogP7.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.60
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

trans-(2R,6R)-2,6-ditert-butyl-4-methylcyclohexan-1-ol
CID 7037526
1,3-ditert-butyl-2-methyl-5-propylcyclohexane
CID 158500744
1,3-ditert-butyl-5-methyl-2-propan-2-ylcyclohexane
CID 140714074
2-tert-butyl-6-ethyl-4-methylcyclohexan-1-ol
CID 123429982
1,3-ditert-butyl-2-methyl-5-(4-propylcyclohexyl)cyclohexane
CID 158003690
1-tert-butyl-2,3-dimethylcyclobutane;ethane;hexane;methylcyclobutane
CID 142057543
1-tert-butyl-2-fluoro-4-methylcyclohexane
CID 21027517
1-tert-butyl-3-methylcyclobutane;ethane;propane
CID 143337581
1,3-ditert-butyl-5-methyl-2-(2-propan-2-yloxyethoxy)cyclohexane
CID 71251298
1,5-ditert-butyl-2,4-difluorocyclohexane
CID 166036476
2-tert-butyl-1,3,5-trimethylcyclohexane
CID 59523055
(1S,2S,5R)-2-tert-butyl-5-methylcyclohexan-1-ol
CID 92529738

Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-2,5-dimethylcyclohexane;ethane;methanethione?
The IUPAC name of 1,3-ditert-butyl-2,5-dimethylcyclohexane;ethane;methanethione (CID 144775424) is 1,3-ditert-butyl-2,5-dimethylcyclohexane;ethane;methanethione.
What is the SMILES notation for 1,3-ditert-butyl-2,5-dimethylcyclohexane;ethane;methanethione?
The canonical SMILES for 1,3-ditert-butyl-2,5-dimethylcyclohexane;ethane;methanethione is C=S.CC.CC1CC(C(C)(C)C)C(C)C(C(C)(C)C)C1.
What is the InChIKey of 1,3-ditert-butyl-2,5-dimethylcyclohexane;ethane;methanethione?
The InChIKey is YZSQTMRNFBQHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32.C2H6.CH2S/c1-11-9-13(15(3,4)5)12(2)14(10-11)16(6,7)8;2*1-2/h11-14H,9-10H2,1-8H3;1-2H3;1H2.
What are the key properties of 1,3-ditert-butyl-2,5-dimethylcyclohexane;ethane;methanethione?
1,3-ditert-butyl-2,5-dimethylcyclohexane;ethane;methanethione has a molecular weight of 300.60 g/mol, XLogP of 7.02, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butyl-2,5-dimethylcyclohexane;ethane;methanethione is sourced from PubChem (CID 144775424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).