9,13-dimethyl-16-thiatetracyclo[11.2.1.01,10.04,9]hexadecane

C17H28S — CID 162524625

IUPAC9,13-dimethyl-16-thiatetracyclo[11.2.1.01,10.04,9]hexadecane
SMILESCC12CCC3C(CCC4CCCCC43C)(CC1)S2
InChIInChI=1S/C17H28S/c1-15-9-7-14-16(2)8-4-3-5-13(16)6-10-17(14,18-15)12-11-15/h13-14H,3-12H2,1-2H3
InChIKeyIZVVLTQYSPYPTK-UHFFFAOYSA-N
MW264.48 g/mol
LogP5.41
Rot. Bonds

About 9,13-dimethyl-16-thiatetracyclo[11.2.1.01,10.04,9]hexadecane

9,13-dimethyl-16-thiatetracyclo[11.2.1.01,10.04,9]hexadecane (PubChem CID 162524625) has the molecular formula C17H28S and a molecular weight of 264.48 g/mol. Its IUPAC name is 9,13-dimethyl-16-thiatetracyclo[11.2.1.01,10.04,9]hexadecane.

Molecular Properties

Compound Name9,13-dimethyl-16-thiatetracyclo[11.2.1.01,10.04,9]hexadecane
PubChem CID162524625
Molecular FormulaC17H28S
Molecular Weight264.48 g/mol
Exact Mass264.19
IUPAC Name9,13-dimethyl-16-thiatetracyclo[11.2.1.01,10.04,9]hexadecane
SMILESCC12CCC3C(CCC4CCCCC43C)(CC1)S2
InChIInChI=1S/C17H28S/c1-15-9-7-14-16(2)8-4-3-5-13(16)6-10-17(14,18-15)12-11-15/h13-14H,3-12H2,1-2H3
InChIKeyIZVVLTQYSPYPTK-UHFFFAOYSA-N
XLogP5.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.48
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 9,13-dimethyl-16-thiatetracyclo[11.2.1.01,10.04,9]hexadecane?
The IUPAC name of 9,13-dimethyl-16-thiatetracyclo[11.2.1.01,10.04,9]hexadecane (CID 162524625) is 9,13-dimethyl-16-thiatetracyclo[11.2.1.01,10.04,9]hexadecane.
What is the SMILES notation for 9,13-dimethyl-16-thiatetracyclo[11.2.1.01,10.04,9]hexadecane?
The canonical SMILES for 9,13-dimethyl-16-thiatetracyclo[11.2.1.01,10.04,9]hexadecane is CC12CCC3C(CCC4CCCCC43C)(CC1)S2.
What is the InChIKey of 9,13-dimethyl-16-thiatetracyclo[11.2.1.01,10.04,9]hexadecane?
The InChIKey is IZVVLTQYSPYPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28S/c1-15-9-7-14-16(2)8-4-3-5-13(16)6-10-17(14,18-15)12-11-15/h13-14H,3-12H2,1-2H3.
What are the key properties of 9,13-dimethyl-16-thiatetracyclo[11.2.1.01,10.04,9]hexadecane?
9,13-dimethyl-16-thiatetracyclo[11.2.1.01,10.04,9]hexadecane has a molecular weight of 264.48 g/mol, XLogP of 5.41, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9,13-dimethyl-16-thiatetracyclo[11.2.1.01,10.04,9]hexadecane is sourced from PubChem (CID 162524625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).