10,11-diiodoundecacyclo[10.8.0.01,10.02,7.02,9.03,20.04,7.011,14.012,19.013,16.013,18]icosane-14-thiol

C20H18I2S — CID 155399202

IUPAC10,11-diiodoundecacyclo[10.8.0.01,10.02,7.02,9.03,20.04,7.011,14.012,19.013,16.013,18]icosane-14-thiol
SMILESSC12CC3CC4C5C6C7C8CCC89CC8C%10(I)C1(I)C5(C342)C6%10C789
InChIInChI=1S/C20H18I2S/c21-19-9-5-13-2-1-7(13)10-12-11-8-3-6-4-14(23)15(6,8)18(11,20(14,19)22)17(12,19)16(9,10)13/h6-12,23H,1-5H2
InChIKeyUFDRYZZLGKDPNL-UHFFFAOYSA-N
MW544.24 g/mol
LogP4.35
Rot. Bonds

About 10,11-diiodoundecacyclo[10.8.0.01,10.02,7.02,9.03,20.04,7.011,14.012,19.013,16.013,18]icosane-14-thiol

10,11-diiodoundecacyclo[10.8.0.01,10.02,7.02,9.03,20.04,7.011,14.012,19.013,16.013,18]icosane-14-thiol (PubChem CID 155399202) has the molecular formula C20H18I2S and a molecular weight of 544.24 g/mol. Its IUPAC name is 10,11-diiodoundecacyclo[10.8.0.01,10.02,7.02,9.03,20.04,7.011,14.012,19.013,16.013,18]icosane-14-thiol.

Molecular Properties

Compound Name10,11-diiodoundecacyclo[10.8.0.01,10.02,7.02,9.03,20.04,7.011,14.012,19.013,16.013,18]icosane-14-thiol
PubChem CID155399202
Molecular FormulaC20H18I2S
Molecular Weight544.24 g/mol
Exact Mass543.92
IUPAC Name10,11-diiodoundecacyclo[10.8.0.01,10.02,7.02,9.03,20.04,7.011,14.012,19.013,16.013,18]icosane-14-thiol
SMILESSC12CC3CC4C5C6C7C8CCC89CC8C%10(I)C1(I)C5(C342)C6%10C789
InChIInChI=1S/C20H18I2S/c21-19-9-5-13-2-1-7(13)10-12-11-8-3-6-4-14(23)15(6,8)18(11,20(14,19)22)17(12,19)16(9,10)13/h6-12,23H,1-5H2
InChIKeyUFDRYZZLGKDPNL-UHFFFAOYSA-N
XLogP4.35
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.24
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10,11-diiodoundecacyclo[10.8.0.01,10.02,7.02,9.03,20.04,7.011,14.012,19.013,16.013,18]icosane-14-thiol?
The IUPAC name of 10,11-diiodoundecacyclo[10.8.0.01,10.02,7.02,9.03,20.04,7.011,14.012,19.013,16.013,18]icosane-14-thiol (CID 155399202) is 10,11-diiodoundecacyclo[10.8.0.01,10.02,7.02,9.03,20.04,7.011,14.012,19.013,16.013,18]icosane-14-thiol.
What is the SMILES notation for 10,11-diiodoundecacyclo[10.8.0.01,10.02,7.02,9.03,20.04,7.011,14.012,19.013,16.013,18]icosane-14-thiol?
The canonical SMILES for 10,11-diiodoundecacyclo[10.8.0.01,10.02,7.02,9.03,20.04,7.011,14.012,19.013,16.013,18]icosane-14-thiol is SC12CC3CC4C5C6C7C8CCC89CC8C%10(I)C1(I)C5(C342)C6%10C789.
What is the InChIKey of 10,11-diiodoundecacyclo[10.8.0.01,10.02,7.02,9.03,20.04,7.011,14.012,19.013,16.013,18]icosane-14-thiol?
The InChIKey is UFDRYZZLGKDPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18I2S/c21-19-9-5-13-2-1-7(13)10-12-11-8-3-6-4-14(23)15(6,8)18(11,20(14,19)22)17(12,19)16(9,10)13/h6-12,23H,1-5H2.
What are the key properties of 10,11-diiodoundecacyclo[10.8.0.01,10.02,7.02,9.03,20.04,7.011,14.012,19.013,16.013,18]icosane-14-thiol?
10,11-diiodoundecacyclo[10.8.0.01,10.02,7.02,9.03,20.04,7.011,14.012,19.013,16.013,18]icosane-14-thiol has a molecular weight of 544.24 g/mol, XLogP of 4.35, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10,11-diiodoundecacyclo[10.8.0.01,10.02,7.02,9.03,20.04,7.011,14.012,19.013,16.013,18]icosane-14-thiol is sourced from PubChem (CID 155399202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).