4-benzylsulfanyloxane

C12H16OS — CID 53484657

IUPAC4-benzylsulfanyloxane
SMILESc1ccc(CSC2CCOCC2)cc1
InChIInChI=1S/C12H16OS/c1-2-4-11(5-3-1)10-14-12-6-8-13-9-7-12/h1-5,12H,6-10H2
InChIKeyDSBJHDGRCCYGEL-UHFFFAOYSA-N
MW208.33 g/mol
LogP3.10
Rot. Bonds3

About 4-benzylsulfanyloxane

4-benzylsulfanyloxane (PubChem CID 53484657) has the molecular formula C12H16OS and a molecular weight of 208.33 g/mol. Its IUPAC name is 4-benzylsulfanyloxane.

Molecular Properties

Compound Name4-benzylsulfanyloxane
PubChem CID53484657
Molecular FormulaC12H16OS
Molecular Weight208.33 g/mol
Exact Mass208.09
IUPAC Name4-benzylsulfanyloxane
SMILESc1ccc(CSC2CCOCC2)cc1
InChIInChI=1S/C12H16OS/c1-2-4-11(5-3-1)10-14-12-6-8-13-9-7-12/h1-5,12H,6-10H2
InChIKeyDSBJHDGRCCYGEL-UHFFFAOYSA-N
XLogP3.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyloxane?
The IUPAC name of 4-benzylsulfanyloxane (CID 53484657) is 4-benzylsulfanyloxane.
What is the SMILES notation for 4-benzylsulfanyloxane?
The canonical SMILES for 4-benzylsulfanyloxane is c1ccc(CSC2CCOCC2)cc1.
What is the InChIKey of 4-benzylsulfanyloxane?
The InChIKey is DSBJHDGRCCYGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS/c1-2-4-11(5-3-1)10-14-12-6-8-13-9-7-12/h1-5,12H,6-10H2.
What are the key properties of 4-benzylsulfanyloxane?
4-benzylsulfanyloxane has a molecular weight of 208.33 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyloxane is sourced from PubChem (CID 53484657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).