3,3,6,10-tetramethylcycloundeca-1,5,9-triene-1-thiol

C15H24S — CID 162946968

IUPAC3,3,6,10-tetramethylcycloundeca-1,5,9-triene-1-thiol
SMILESCC1=CCC(C)(C)C=C(S)CC(C)=CCC1
InChIInChI=1S/C15H24S/c1-12-6-5-7-13(2)10-14(16)11-15(3,4)9-8-12/h7-8,11,16H,5-6,9-10H2,1-4H3
InChIKeyRJISBTRGFYEHQC-UHFFFAOYSA-N
MW236.42 g/mol
LogP5.29
Rot. Bonds

About 3,3,6,10-tetramethylcycloundeca-1,5,9-triene-1-thiol

3,3,6,10-tetramethylcycloundeca-1,5,9-triene-1-thiol (PubChem CID 162946968) has the molecular formula C15H24S and a molecular weight of 236.42 g/mol. Its IUPAC name is 3,3,6,10-tetramethylcycloundeca-1,5,9-triene-1-thiol.

Molecular Properties

Compound Name3,3,6,10-tetramethylcycloundeca-1,5,9-triene-1-thiol
PubChem CID162946968
Molecular FormulaC15H24S
Molecular Weight236.42 g/mol
Exact Mass236.16
IUPAC Name3,3,6,10-tetramethylcycloundeca-1,5,9-triene-1-thiol
SMILESCC1=CCC(C)(C)C=C(S)CC(C)=CCC1
InChIInChI=1S/C15H24S/c1-12-6-5-7-13(2)10-14(16)11-15(3,4)9-8-12/h7-8,11,16H,5-6,9-10H2,1-4H3
InChIKeyRJISBTRGFYEHQC-UHFFFAOYSA-N
XLogP5.29
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500236.42
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1Z,4Z,8E)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene
CID 24798693
(1E,5E)-1,5,9-trimethylcyclododeca-1,5,9-triene
CID 139597866
(1Z,4Z,8Z)-5,9,12,12-tetramethylcyclododeca-1,4,8-triene
CID 140996280
(3E,7E,11E)-5,5,8,12-tetramethyl-1-azacyclododeca-3,7,11-trien-2-one
CID 102526052
ethane;1-methylcyclobutene
CID 91484029
1-methylcyclobutene;sulfane
CID 90109296
1,4,8,12,12-pentamethyl-15-oxabicyclo[12.1.0]pentadeca-3,7,10-triene
CID 163114003
4,4,7-trimethylcycloundeca-2,6,10-trien-1-one
CID 74348357
5,8,8-trimethylcycloundeca-1,5,9-triene-1-carboxylic acid
CID 74202895
(1Z,3E,7E)-1,7-dimethylcyclodeca-1,3,7-triene
CID 5367028
(1Z,5Z)-1,6-dimethylcycloocta-1,5-diene
CID 5365761
(1S,3Z,7E,11E)-4,8,12-trimethyl-1-propan-2-ylcyclotetradeca-3,7,11-trien-1-ol
CID 71312555

Frequently Asked Questions

What is the IUPAC name of 3,3,6,10-tetramethylcycloundeca-1,5,9-triene-1-thiol?
The IUPAC name of 3,3,6,10-tetramethylcycloundeca-1,5,9-triene-1-thiol (CID 162946968) is 3,3,6,10-tetramethylcycloundeca-1,5,9-triene-1-thiol.
What is the SMILES notation for 3,3,6,10-tetramethylcycloundeca-1,5,9-triene-1-thiol?
The canonical SMILES for 3,3,6,10-tetramethylcycloundeca-1,5,9-triene-1-thiol is CC1=CCC(C)(C)C=C(S)CC(C)=CCC1.
What is the InChIKey of 3,3,6,10-tetramethylcycloundeca-1,5,9-triene-1-thiol?
The InChIKey is RJISBTRGFYEHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24S/c1-12-6-5-7-13(2)10-14(16)11-15(3,4)9-8-12/h7-8,11,16H,5-6,9-10H2,1-4H3.
What are the key properties of 3,3,6,10-tetramethylcycloundeca-1,5,9-triene-1-thiol?
3,3,6,10-tetramethylcycloundeca-1,5,9-triene-1-thiol has a molecular weight of 236.42 g/mol, XLogP of 5.29, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,6,10-tetramethylcycloundeca-1,5,9-triene-1-thiol is sourced from PubChem (CID 162946968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).