trimethyl(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-12-yl)-λ4-sulfane

C21H20OS — CID 139372993

IUPACtrimethyl(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-12-yl)-λ4-sulfane
SMILESCS(C)(C)c1cccc2c1Oc1ccccc1-c1ccccc1-2
InChIInChI=1S/C21H20OS/c1-23(2,3)20-14-8-12-18-16-10-5-4-9-15(16)17-11-6-7-13-19(17)22-21(18)20/h4-14H,1-3H3
InChIKeyDUGHXSXMEKSVLD-UHFFFAOYSA-N
MW320.46 g/mol
LogP6.18
Rot. Bonds1

About trimethyl(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-12-yl)-λ4-sulfane

trimethyl(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-12-yl)-λ4-sulfane (PubChem CID 139372993) has the molecular formula C21H20OS and a molecular weight of 320.46 g/mol. Its IUPAC name is trimethyl(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-12-yl)-λ4-sulfane.

Molecular Properties

Compound Nametrimethyl(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-12-yl)-λ4-sulfane
PubChem CID139372993
Molecular FormulaC21H20OS
Molecular Weight320.46 g/mol
Exact Mass320.12
IUPAC Nametrimethyl(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-12-yl)-λ4-sulfane
SMILESCS(C)(C)c1cccc2c1Oc1ccccc1-c1ccccc1-2
InChIInChI=1S/C21H20OS/c1-23(2,3)20-14-8-12-18-16-10-5-4-9-15(16)17-11-6-7-13-19(17)22-21(18)20/h4-14H,1-3H3
InChIKeyDUGHXSXMEKSVLD-UHFFFAOYSA-N
XLogP6.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.46
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze trimethyl(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-12-yl)-λ4-sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of trimethyl(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-12-yl)-λ4-sulfane?
The IUPAC name of trimethyl(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-12-yl)-λ4-sulfane (CID 139372993) is trimethyl(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-12-yl)-λ4-sulfane.
What is the SMILES notation for trimethyl(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-12-yl)-λ4-sulfane?
The canonical SMILES for trimethyl(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-12-yl)-λ4-sulfane is CS(C)(C)c1cccc2c1Oc1ccccc1-c1ccccc1-2.
What is the InChIKey of trimethyl(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-12-yl)-λ4-sulfane?
The InChIKey is DUGHXSXMEKSVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20OS/c1-23(2,3)20-14-8-12-18-16-10-5-4-9-15(16)17-11-6-7-13-19(17)22-21(18)20/h4-14H,1-3H3.
What are the key properties of trimethyl(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-12-yl)-λ4-sulfane?
trimethyl(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-12-yl)-λ4-sulfane has a molecular weight of 320.46 g/mol, XLogP of 6.18, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-12-yl)-λ4-sulfane is sourced from PubChem (CID 139372993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).