2-(benzylsulfanylmethyl)oxolane

C12H16OS — CID 126611605

IUPAC2-(benzylsulfanylmethyl)oxolane
SMILESc1ccc(CSCC2CCCO2)cc1
InChIInChI=1S/C12H16OS/c1-2-5-11(6-3-1)9-14-10-12-7-4-8-13-12/h1-3,5-6,12H,4,7-10H2
InChIKeyGQGRTTJWUCSEGY-UHFFFAOYSA-N
MW208.33 g/mol
LogP3.10
Rot. Bonds4

About 2-(benzylsulfanylmethyl)oxolane

2-(benzylsulfanylmethyl)oxolane (PubChem CID 126611605) has the molecular formula C12H16OS and a molecular weight of 208.33 g/mol. Its IUPAC name is 2-(benzylsulfanylmethyl)oxolane.

Molecular Properties

Compound Name2-(benzylsulfanylmethyl)oxolane
PubChem CID126611605
Molecular FormulaC12H16OS
Molecular Weight208.33 g/mol
Exact Mass208.09
IUPAC Name2-(benzylsulfanylmethyl)oxolane
SMILESc1ccc(CSCC2CCCO2)cc1
InChIInChI=1S/C12H16OS/c1-2-5-11(6-3-1)9-14-10-12-7-4-8-13-12/h1-3,5-6,12H,4,7-10H2
InChIKeyGQGRTTJWUCSEGY-UHFFFAOYSA-N
XLogP3.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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 2-(benzylsulfanylmethyl)oxolane?
The IUPAC name of 2-(benzylsulfanylmethyl)oxolane (CID 126611605) is 2-(benzylsulfanylmethyl)oxolane.
What is the SMILES notation for 2-(benzylsulfanylmethyl)oxolane?
The canonical SMILES for 2-(benzylsulfanylmethyl)oxolane is c1ccc(CSCC2CCCO2)cc1.
What is the InChIKey of 2-(benzylsulfanylmethyl)oxolane?
The InChIKey is GQGRTTJWUCSEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS/c1-2-5-11(6-3-1)9-14-10-12-7-4-8-13-12/h1-3,5-6,12H,4,7-10H2.
What are the key properties of 2-(benzylsulfanylmethyl)oxolane?
2-(benzylsulfanylmethyl)oxolane has a molecular weight of 208.33 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylsulfanylmethyl)oxolane is sourced from PubChem (CID 126611605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).