tetracyclo[6.2.1.13,6.02,7]dodecane-4-thiol

C12H18S — CID 89251067

IUPACtetracyclo[6.2.1.13,6.02,7]dodecane-4-thiol
SMILESSC1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C12H18S/c13-10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12/h6-13H,1-5H2
InChIKeySEOUQBMGCBEUEH-UHFFFAOYSA-N
MW194.34 g/mol
LogP2.99
Rot. Bonds

About tetracyclo[6.2.1.13,6.02,7]dodecane-4-thiol

tetracyclo[6.2.1.13,6.02,7]dodecane-4-thiol (PubChem CID 89251067) has the molecular formula C12H18S and a molecular weight of 194.34 g/mol. Its IUPAC name is tetracyclo[6.2.1.13,6.02,7]dodecane-4-thiol.

Molecular Properties

Compound Nametetracyclo[6.2.1.13,6.02,7]dodecane-4-thiol
PubChem CID89251067
Molecular FormulaC12H18S
Molecular Weight194.34 g/mol
Exact Mass194.11
IUPAC Nametetracyclo[6.2.1.13,6.02,7]dodecane-4-thiol
SMILESSC1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C12H18S/c13-10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12/h6-13H,1-5H2
InChIKeySEOUQBMGCBEUEH-UHFFFAOYSA-N
XLogP2.99
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.34
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetracyclo[6.2.1.13,6.02,7]dodecane-4-thiol?
The IUPAC name of tetracyclo[6.2.1.13,6.02,7]dodecane-4-thiol (CID 89251067) is tetracyclo[6.2.1.13,6.02,7]dodecane-4-thiol.
What is the SMILES notation for tetracyclo[6.2.1.13,6.02,7]dodecane-4-thiol?
The canonical SMILES for tetracyclo[6.2.1.13,6.02,7]dodecane-4-thiol is SC1CC2CC1C1C3CCC(C3)C21.
What is the InChIKey of tetracyclo[6.2.1.13,6.02,7]dodecane-4-thiol?
The InChIKey is SEOUQBMGCBEUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18S/c13-10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12/h6-13H,1-5H2.
What are the key properties of tetracyclo[6.2.1.13,6.02,7]dodecane-4-thiol?
tetracyclo[6.2.1.13,6.02,7]dodecane-4-thiol has a molecular weight of 194.34 g/mol, XLogP of 2.99, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tetracyclo[6.2.1.13,6.02,7]dodecane-4-thiol is sourced from PubChem (CID 89251067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).