1,4-dimethylcyclohexane;4-ethyl-4-methyl-3,5,6,9-tetrahydro-2H-thionine

C19H36S — CID 143682362

IUPAC1,4-dimethylcyclohexane;4-ethyl-4-methyl-3,5,6,9-tetrahydro-2H-thionine
SMILESCC1CCC(C)CC1.CCC1(C)CCC=CCSCC1
InChIInChI=1S/C11H20S.C8H16/c1-3-11(2)7-5-4-6-9-12-10-8-11;1-7-3-5-8(2)6-4-7/h4,6H,3,5,7-10H2,1-2H3;7-8H,3-6H2,1-2H3
InChIKeyBNAZPDVSQAPZAO-UHFFFAOYSA-N
MW296.56 g/mol
LogP6.71
Rot. Bonds1

About 1,4-dimethylcyclohexane;4-ethyl-4-methyl-3,5,6,9-tetrahydro-2H-thionine

1,4-dimethylcyclohexane;4-ethyl-4-methyl-3,5,6,9-tetrahydro-2H-thionine (PubChem CID 143682362) has the molecular formula C19H36S and a molecular weight of 296.56 g/mol. Its IUPAC name is 1,4-dimethylcyclohexane;4-ethyl-4-methyl-3,5,6,9-tetrahydro-2H-thionine.

Molecular Properties

Compound Name1,4-dimethylcyclohexane;4-ethyl-4-methyl-3,5,6,9-tetrahydro-2H-thionine
PubChem CID143682362
Molecular FormulaC19H36S
Molecular Weight296.56 g/mol
Exact Mass296.25
IUPAC Name1,4-dimethylcyclohexane;4-ethyl-4-methyl-3,5,6,9-tetrahydro-2H-thionine
SMILESCC1CCC(C)CC1.CCC1(C)CCC=CCSCC1
InChIInChI=1S/C11H20S.C8H16/c1-3-11(2)7-5-4-6-9-12-10-8-11;1-7-3-5-8(2)6-4-7/h4,6H,3,5,7-10H2,1-2H3;7-8H,3-6H2,1-2H3
InChIKeyBNAZPDVSQAPZAO-UHFFFAOYSA-N
XLogP6.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.56
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylcyclohexane;4-ethyl-4-methyl-3,5,6,9-tetrahydro-2H-thionine?
The IUPAC name of 1,4-dimethylcyclohexane;4-ethyl-4-methyl-3,5,6,9-tetrahydro-2H-thionine (CID 143682362) is 1,4-dimethylcyclohexane;4-ethyl-4-methyl-3,5,6,9-tetrahydro-2H-thionine.
What is the SMILES notation for 1,4-dimethylcyclohexane;4-ethyl-4-methyl-3,5,6,9-tetrahydro-2H-thionine?
The canonical SMILES for 1,4-dimethylcyclohexane;4-ethyl-4-methyl-3,5,6,9-tetrahydro-2H-thionine is CC1CCC(C)CC1.CCC1(C)CCC=CCSCC1.
What is the InChIKey of 1,4-dimethylcyclohexane;4-ethyl-4-methyl-3,5,6,9-tetrahydro-2H-thionine?
The InChIKey is BNAZPDVSQAPZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20S.C8H16/c1-3-11(2)7-5-4-6-9-12-10-8-11;1-7-3-5-8(2)6-4-7/h4,6H,3,5,7-10H2,1-2H3;7-8H,3-6H2,1-2H3.
What are the key properties of 1,4-dimethylcyclohexane;4-ethyl-4-methyl-3,5,6,9-tetrahydro-2H-thionine?
1,4-dimethylcyclohexane;4-ethyl-4-methyl-3,5,6,9-tetrahydro-2H-thionine has a molecular weight of 296.56 g/mol, XLogP of 6.71, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylcyclohexane;4-ethyl-4-methyl-3,5,6,9-tetrahydro-2H-thionine is sourced from PubChem (CID 143682362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).