2-benzylsulfanyl-6-ethyl-3,4,5-trimethyloxane;ethane

C19H32OS — CID 90864861

IUPAC2-benzylsulfanyl-6-ethyl-3,4,5-trimethyloxane;ethane
SMILESCC.CCC1OC(SCc2ccccc2)C(C)C(C)C1C
InChIInChI=1S/C17H26OS.C2H6/c1-5-16-13(3)12(2)14(4)17(18-16)19-11-15-9-7-6-8-10-15;1-2/h6-10,12-14,16-17H,5,11H2,1-4H3;1-2H3
InChIKeyXDGOALRKVFRGNO-UHFFFAOYSA-N
MW308.53 g/mol
LogP5.99
Rot. Bonds4

About 2-benzylsulfanyl-6-ethyl-3,4,5-trimethyloxane;ethane

2-benzylsulfanyl-6-ethyl-3,4,5-trimethyloxane;ethane (PubChem CID 90864861) has the molecular formula C19H32OS and a molecular weight of 308.53 g/mol. Its IUPAC name is 2-benzylsulfanyl-6-ethyl-3,4,5-trimethyloxane;ethane.

Molecular Properties

Compound Name2-benzylsulfanyl-6-ethyl-3,4,5-trimethyloxane;ethane
PubChem CID90864861
Molecular FormulaC19H32OS
Molecular Weight308.53 g/mol
Exact Mass308.22
IUPAC Name2-benzylsulfanyl-6-ethyl-3,4,5-trimethyloxane;ethane
SMILESCC.CCC1OC(SCc2ccccc2)C(C)C(C)C1C
InChIInChI=1S/C17H26OS.C2H6/c1-5-16-13(3)12(2)14(4)17(18-16)19-11-15-9-7-6-8-10-15;1-2/h6-10,12-14,16-17H,5,11H2,1-4H3;1-2H3
InChIKeyXDGOALRKVFRGNO-UHFFFAOYSA-N
XLogP5.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.53
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-6-ethyl-3,4,5-trimethyloxane;ethane?
The IUPAC name of 2-benzylsulfanyl-6-ethyl-3,4,5-trimethyloxane;ethane (CID 90864861) is 2-benzylsulfanyl-6-ethyl-3,4,5-trimethyloxane;ethane.
What is the SMILES notation for 2-benzylsulfanyl-6-ethyl-3,4,5-trimethyloxane;ethane?
The canonical SMILES for 2-benzylsulfanyl-6-ethyl-3,4,5-trimethyloxane;ethane is CC.CCC1OC(SCc2ccccc2)C(C)C(C)C1C.
What is the InChIKey of 2-benzylsulfanyl-6-ethyl-3,4,5-trimethyloxane;ethane?
The InChIKey is XDGOALRKVFRGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26OS.C2H6/c1-5-16-13(3)12(2)14(4)17(18-16)19-11-15-9-7-6-8-10-15;1-2/h6-10,12-14,16-17H,5,11H2,1-4H3;1-2H3.
What are the key properties of 2-benzylsulfanyl-6-ethyl-3,4,5-trimethyloxane;ethane?
2-benzylsulfanyl-6-ethyl-3,4,5-trimethyloxane;ethane has a molecular weight of 308.53 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-6-ethyl-3,4,5-trimethyloxane;ethane is sourced from PubChem (CID 90864861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).