(6E)-10-butan-2-yl-8,8,9-trimethyl-2-propan-2-yl-4,5,9,10-tetrahydro-1,3-oxathiecine

C18H34OS — CID 170357406

IUPAC(6E)-10-butan-2-yl-8,8,9-trimethyl-2-propan-2-yl-4,5,9,10-tetrahydro-1,3-oxathiecine
SMILESCCC(C)C1OC(C(C)C)SCC/C=C/C(C)(C)C1C
InChIInChI=1S/C18H34OS/c1-8-14(4)16-15(5)18(6,7)11-9-10-12-20-17(19-16)13(2)3/h9,11,13-17H,8,10,12H2,1-7H3/b11-9+
InChIKeyZXRKVQKNVRPZMF-PKNBQFBNSA-N
MW298.54 g/mol
LogP5.76
Rot. Bonds3

About (6E)-10-butan-2-yl-8,8,9-trimethyl-2-propan-2-yl-4,5,9,10-tetrahydro-1,3-oxathiecine

(6E)-10-butan-2-yl-8,8,9-trimethyl-2-propan-2-yl-4,5,9,10-tetrahydro-1,3-oxathiecine (PubChem CID 170357406) has the molecular formula C18H34OS and a molecular weight of 298.54 g/mol. Its IUPAC name is (6E)-10-butan-2-yl-8,8,9-trimethyl-2-propan-2-yl-4,5,9,10-tetrahydro-1,3-oxathiecine.

Molecular Properties

Compound Name(6E)-10-butan-2-yl-8,8,9-trimethyl-2-propan-2-yl-4,5,9,10-tetrahydro-1,3-oxathiecine
PubChem CID170357406
Molecular FormulaC18H34OS
Molecular Weight298.54 g/mol
Exact Mass298.23
IUPAC Name(6E)-10-butan-2-yl-8,8,9-trimethyl-2-propan-2-yl-4,5,9,10-tetrahydro-1,3-oxathiecine
SMILESCCC(C)C1OC(C(C)C)SCC/C=C/C(C)(C)C1C
InChIInChI=1S/C18H34OS/c1-8-14(4)16-15(5)18(6,7)11-9-10-12-20-17(19-16)13(2)3/h9,11,13-17H,8,10,12H2,1-7H3/b11-9+
InChIKeyZXRKVQKNVRPZMF-PKNBQFBNSA-N
XLogP5.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.54
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6E)-10-butan-2-yl-8,8,9-trimethyl-2-propan-2-yl-4,5,9,10-tetrahydro-1,3-oxathiecine?
The IUPAC name of (6E)-10-butan-2-yl-8,8,9-trimethyl-2-propan-2-yl-4,5,9,10-tetrahydro-1,3-oxathiecine (CID 170357406) is (6E)-10-butan-2-yl-8,8,9-trimethyl-2-propan-2-yl-4,5,9,10-tetrahydro-1,3-oxathiecine.
What is the SMILES notation for (6E)-10-butan-2-yl-8,8,9-trimethyl-2-propan-2-yl-4,5,9,10-tetrahydro-1,3-oxathiecine?
The canonical SMILES for (6E)-10-butan-2-yl-8,8,9-trimethyl-2-propan-2-yl-4,5,9,10-tetrahydro-1,3-oxathiecine is CCC(C)C1OC(C(C)C)SCC/C=C/C(C)(C)C1C.
What is the InChIKey of (6E)-10-butan-2-yl-8,8,9-trimethyl-2-propan-2-yl-4,5,9,10-tetrahydro-1,3-oxathiecine?
The InChIKey is ZXRKVQKNVRPZMF-PKNBQFBNSA-N. The full InChI is InChI=1S/C18H34OS/c1-8-14(4)16-15(5)18(6,7)11-9-10-12-20-17(19-16)13(2)3/h9,11,13-17H,8,10,12H2,1-7H3/b11-9+.
What are the key properties of (6E)-10-butan-2-yl-8,8,9-trimethyl-2-propan-2-yl-4,5,9,10-tetrahydro-1,3-oxathiecine?
(6E)-10-butan-2-yl-8,8,9-trimethyl-2-propan-2-yl-4,5,9,10-tetrahydro-1,3-oxathiecine has a molecular weight of 298.54 g/mol, XLogP of 5.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-10-butan-2-yl-8,8,9-trimethyl-2-propan-2-yl-4,5,9,10-tetrahydro-1,3-oxathiecine is sourced from PubChem (CID 170357406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).