16,16-dimethyl-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene

C17H16S — CID 13266357

IUPAC16,16-dimethyl-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene
SMILESCC1(C)SC2c3ccccc3C1c1ccccc12
InChIInChI=1S/C17H16S/c1-17(2)15-11-7-3-5-9-13(11)16(18-17)14-10-6-4-8-12(14)15/h3-10,15-16H,1-2H3
InChIKeyMBAPGMXEXOBAJK-UHFFFAOYSA-N
MW252.38 g/mol
LogP4.75
Rot. Bonds

About 16,16-dimethyl-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene

16,16-dimethyl-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene (PubChem CID 13266357) has the molecular formula C17H16S and a molecular weight of 252.38 g/mol. Its IUPAC name is 16,16-dimethyl-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene.

Molecular Properties

Compound Name16,16-dimethyl-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene
PubChem CID13266357
Molecular FormulaC17H16S
Molecular Weight252.38 g/mol
Exact Mass252.10
IUPAC Name16,16-dimethyl-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene
SMILESCC1(C)SC2c3ccccc3C1c1ccccc12
InChIInChI=1S/C17H16S/c1-17(2)15-11-7-3-5-9-13(11)16(18-17)14-10-6-4-8-12(14)15/h3-10,15-16H,1-2H3
InChIKeyMBAPGMXEXOBAJK-UHFFFAOYSA-N
XLogP4.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 16,16-dimethyl-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene with MolForge

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Related Compounds

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CID 15668053
CID 15668053
CID 101681618
CID 101681618
CID 15321296
CID 15321296
CID 15668050
CID 15668050
CID 134920472
CID 134920472
CID 134924923
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CID 139091997
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CID 10037222
CID 10037222

Frequently Asked Questions

What is the IUPAC name of 16,16-dimethyl-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene?
The IUPAC name of 16,16-dimethyl-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene (CID 13266357) is 16,16-dimethyl-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene.
What is the SMILES notation for 16,16-dimethyl-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene?
The canonical SMILES for 16,16-dimethyl-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene is CC1(C)SC2c3ccccc3C1c1ccccc12.
What is the InChIKey of 16,16-dimethyl-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene?
The InChIKey is MBAPGMXEXOBAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16S/c1-17(2)15-11-7-3-5-9-13(11)16(18-17)14-10-6-4-8-12(14)15/h3-10,15-16H,1-2H3.
What are the key properties of 16,16-dimethyl-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene?
16,16-dimethyl-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene has a molecular weight of 252.38 g/mol, XLogP of 4.75, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 16,16-dimethyl-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene is sourced from PubChem (CID 13266357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).