2-[4-(thiophen-2-ylmethyl)phenyl]-1,3-oxathiolane

C14H14OS2 — CID 69324544

IUPAC2-[4-(thiophen-2-ylmethyl)phenyl]-1,3-oxathiolane
SMILESc1csc(Cc2ccc(C3OCCS3)cc2)c1
InChIInChI=1S/C14H14OS2/c1-2-13(16-8-1)10-11-3-5-12(6-4-11)14-15-7-9-17-14/h1-6,8,14H,7,9-10H2
InChIKeyMZHKTLDWZVXCRS-UHFFFAOYSA-N
MW262.40 g/mol
LogP4.10
Rot. Bonds3

About 2-[4-(thiophen-2-ylmethyl)phenyl]-1,3-oxathiolane

2-[4-(thiophen-2-ylmethyl)phenyl]-1,3-oxathiolane (PubChem CID 69324544) has the molecular formula C14H14OS2 and a molecular weight of 262.40 g/mol. Its IUPAC name is 2-[4-(thiophen-2-ylmethyl)phenyl]-1,3-oxathiolane.

Molecular Properties

Compound Name2-[4-(thiophen-2-ylmethyl)phenyl]-1,3-oxathiolane
PubChem CID69324544
Molecular FormulaC14H14OS2
Molecular Weight262.40 g/mol
Exact Mass262.05
IUPAC Name2-[4-(thiophen-2-ylmethyl)phenyl]-1,3-oxathiolane
SMILESc1csc(Cc2ccc(C3OCCS3)cc2)c1
InChIInChI=1S/C14H14OS2/c1-2-13(16-8-1)10-11-3-5-12(6-4-11)14-15-7-9-17-14/h1-6,8,14H,7,9-10H2
InChIKeyMZHKTLDWZVXCRS-UHFFFAOYSA-N
XLogP4.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(thiophen-2-ylmethyl)phenyl]-1,3-oxathiolane?
The IUPAC name of 2-[4-(thiophen-2-ylmethyl)phenyl]-1,3-oxathiolane (CID 69324544) is 2-[4-(thiophen-2-ylmethyl)phenyl]-1,3-oxathiolane.
What is the SMILES notation for 2-[4-(thiophen-2-ylmethyl)phenyl]-1,3-oxathiolane?
The canonical SMILES for 2-[4-(thiophen-2-ylmethyl)phenyl]-1,3-oxathiolane is c1csc(Cc2ccc(C3OCCS3)cc2)c1.
What is the InChIKey of 2-[4-(thiophen-2-ylmethyl)phenyl]-1,3-oxathiolane?
The InChIKey is MZHKTLDWZVXCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14OS2/c1-2-13(16-8-1)10-11-3-5-12(6-4-11)14-15-7-9-17-14/h1-6,8,14H,7,9-10H2.
What are the key properties of 2-[4-(thiophen-2-ylmethyl)phenyl]-1,3-oxathiolane?
2-[4-(thiophen-2-ylmethyl)phenyl]-1,3-oxathiolane has a molecular weight of 262.40 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(thiophen-2-ylmethyl)phenyl]-1,3-oxathiolane is sourced from PubChem (CID 69324544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).