ethane;4-ethyl-8,8-dimethyl-11-propan-2-yl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene

C18H26OS2 — CID 164530817

IUPACethane;4-ethyl-8,8-dimethyl-11-propan-2-yl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene
SMILESCC.CCc1cc2c(s1)-c1sc(C(C)C)cc1C(C)(C)O2
InChIInChI=1S/C16H20OS2.C2H6/c1-6-10-7-12-15(18-10)14-11(16(4,5)17-12)8-13(19-14)9(2)3;1-2/h7-9H,6H2,1-5H3;1-2H3
InChIKeyNMDFAGILCGKTPV-UHFFFAOYSA-N
MW322.54 g/mol
LogP6.82
Rot. Bonds2

About ethane;4-ethyl-8,8-dimethyl-11-propan-2-yl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene

ethane;4-ethyl-8,8-dimethyl-11-propan-2-yl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene (PubChem CID 164530817) has the molecular formula C18H26OS2 and a molecular weight of 322.54 g/mol. Its IUPAC name is ethane;4-ethyl-8,8-dimethyl-11-propan-2-yl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene.

Molecular Properties

Compound Nameethane;4-ethyl-8,8-dimethyl-11-propan-2-yl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene
PubChem CID164530817
Molecular FormulaC18H26OS2
Molecular Weight322.54 g/mol
Exact Mass322.14
IUPAC Nameethane;4-ethyl-8,8-dimethyl-11-propan-2-yl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene
SMILESCC.CCc1cc2c(s1)-c1sc(C(C)C)cc1C(C)(C)O2
InChIInChI=1S/C16H20OS2.C2H6/c1-6-10-7-12-15(18-10)14-11(16(4,5)17-12)8-13(19-14)9(2)3;1-2/h7-9H,6H2,1-5H3;1-2H3
InChIKeyNMDFAGILCGKTPV-UHFFFAOYSA-N
XLogP6.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.54
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethane;4-ethyl-8,8-dimethyl-11-propan-2-yl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;4-ethyl-8,8-dimethyl-11-propan-2-yl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene?
The IUPAC name of ethane;4-ethyl-8,8-dimethyl-11-propan-2-yl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene (CID 164530817) is ethane;4-ethyl-8,8-dimethyl-11-propan-2-yl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene.
What is the SMILES notation for ethane;4-ethyl-8,8-dimethyl-11-propan-2-yl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene?
The canonical SMILES for ethane;4-ethyl-8,8-dimethyl-11-propan-2-yl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene is CC.CCc1cc2c(s1)-c1sc(C(C)C)cc1C(C)(C)O2.
What is the InChIKey of ethane;4-ethyl-8,8-dimethyl-11-propan-2-yl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene?
The InChIKey is NMDFAGILCGKTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20OS2.C2H6/c1-6-10-7-12-15(18-10)14-11(16(4,5)17-12)8-13(19-14)9(2)3;1-2/h7-9H,6H2,1-5H3;1-2H3.
What are the key properties of ethane;4-ethyl-8,8-dimethyl-11-propan-2-yl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene?
ethane;4-ethyl-8,8-dimethyl-11-propan-2-yl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene has a molecular weight of 322.54 g/mol, XLogP of 6.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-ethyl-8,8-dimethyl-11-propan-2-yl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene is sourced from PubChem (CID 164530817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).