(5E)-2,9,10-tri(propan-2-yl)-7,8,9,10-tetrahydro-4H-1,3-oxathiecine

C17H32OS — CID 176871437

IUPAC(5E)-2,9,10-tri(propan-2-yl)-7,8,9,10-tetrahydro-4H-1,3-oxathiecine
SMILESCC(C)C1OC(C(C)C)C(C(C)C)CC/C=C/CS1
InChIInChI=1S/C17H32OS/c1-12(2)15-10-8-7-9-11-19-17(14(5)6)18-16(15)13(3)4/h7,9,12-17H,8,10-11H2,1-6H3/b9-7+
InChIKeyWCOGXXHFLVWVRE-VQHVLOKHSA-N
MW284.51 g/mol
LogP5.37
Rot. Bonds3

About (5E)-2,9,10-tri(propan-2-yl)-7,8,9,10-tetrahydro-4H-1,3-oxathiecine

(5E)-2,9,10-tri(propan-2-yl)-7,8,9,10-tetrahydro-4H-1,3-oxathiecine (PubChem CID 176871437) has the molecular formula C17H32OS and a molecular weight of 284.51 g/mol. Its IUPAC name is (5E)-2,9,10-tri(propan-2-yl)-7,8,9,10-tetrahydro-4H-1,3-oxathiecine.

Molecular Properties

Compound Name(5E)-2,9,10-tri(propan-2-yl)-7,8,9,10-tetrahydro-4H-1,3-oxathiecine
PubChem CID176871437
Molecular FormulaC17H32OS
Molecular Weight284.51 g/mol
Exact Mass284.22
IUPAC Name(5E)-2,9,10-tri(propan-2-yl)-7,8,9,10-tetrahydro-4H-1,3-oxathiecine
SMILESCC(C)C1OC(C(C)C)C(C(C)C)CC/C=C/CS1
InChIInChI=1S/C17H32OS/c1-12(2)15-10-8-7-9-11-19-17(14(5)6)18-16(15)13(3)4/h7,9,12-17H,8,10-11H2,1-6H3/b9-7+
InChIKeyWCOGXXHFLVWVRE-VQHVLOKHSA-N
XLogP5.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.51
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (5E)-2,9,10-tri(propan-2-yl)-7,8,9,10-tetrahydro-4H-1,3-oxathiecine with MolForge

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Related Compounds

3-Heptyl-4-(oct-2-enylsulfanylmethyl)oxolane
CID 57150197
(3S,4R)-3-hept-2-enyl-4-(hexoxymethyl)thiolane
CID 57240776
2-Propan-2-yl-5-[3-(4-propan-2-ylcyclohex-3-en-1-yl)butylsulfanyl]oxane
CID 129183475
(1E)-5-tert-butylsulfanylcyclooctene;(1E)-5-(2,2-dimethylpropyl)cyclooctene;(1E)-5-[(2-methylpropan-2-yl)oxy]cyclooctene
CID 160746700
(5E)-8,8-dimethyl-2,9,10-tri(propan-2-yl)-4,7,9,10-tetrahydro-1,3-oxathiecine
CID 170357383
(5E)-2,9,10-trimethyl-7,8,9,10-tetrahydro-4H-1,3-oxathiecine
CID 170357391
(6E)-10-butan-2-yl-8,8,9-trimethyl-2-propan-2-yl-4,5,9,10-tetrahydro-1,3-oxathiecine
CID 170357406
(6E)-2,9,10-tri(propan-2-yl)-5,8,9,10-tetrahydro-4H-1,3-oxathiecine
CID 170357432
(6E)-8-methyl-2,9,10-tri(propan-2-yl)-5,8,9,10-tetrahydro-4H-1,3-oxathiecine
CID 170357468
(6E)-10-butan-2-yl-8,9-dimethyl-2-propan-2-yl-5,8,9,10-tetrahydro-4H-1,3-oxathiecine
CID 170357515
(6E)-10-butan-2-yl-9-methyl-2-propan-2-yl-5,8,9,10-tetrahydro-4H-1,3-oxathiecine
CID 170357582
(6Z)-10-butan-2-yl-9-methyl-2-propan-2-yl-5,8,9,10-tetrahydro-4H-1,3-oxathiecine
CID 170357667

Frequently Asked Questions

What is the IUPAC name of (5E)-2,9,10-tri(propan-2-yl)-7,8,9,10-tetrahydro-4H-1,3-oxathiecine?
The IUPAC name of (5E)-2,9,10-tri(propan-2-yl)-7,8,9,10-tetrahydro-4H-1,3-oxathiecine (CID 176871437) is (5E)-2,9,10-tri(propan-2-yl)-7,8,9,10-tetrahydro-4H-1,3-oxathiecine.
What is the SMILES notation for (5E)-2,9,10-tri(propan-2-yl)-7,8,9,10-tetrahydro-4H-1,3-oxathiecine?
The canonical SMILES for (5E)-2,9,10-tri(propan-2-yl)-7,8,9,10-tetrahydro-4H-1,3-oxathiecine is CC(C)C1OC(C(C)C)C(C(C)C)CC/C=C/CS1.
What is the InChIKey of (5E)-2,9,10-tri(propan-2-yl)-7,8,9,10-tetrahydro-4H-1,3-oxathiecine?
The InChIKey is WCOGXXHFLVWVRE-VQHVLOKHSA-N. The full InChI is InChI=1S/C17H32OS/c1-12(2)15-10-8-7-9-11-19-17(14(5)6)18-16(15)13(3)4/h7,9,12-17H,8,10-11H2,1-6H3/b9-7+.
What are the key properties of (5E)-2,9,10-tri(propan-2-yl)-7,8,9,10-tetrahydro-4H-1,3-oxathiecine?
(5E)-2,9,10-tri(propan-2-yl)-7,8,9,10-tetrahydro-4H-1,3-oxathiecine has a molecular weight of 284.51 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2,9,10-tri(propan-2-yl)-7,8,9,10-tetrahydro-4H-1,3-oxathiecine is sourced from PubChem (CID 176871437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).