benzyl phenylsulfanylformate

C14H12O2S — CID 3653998

IUPACbenzyl phenylsulfanylformate
SMILESO=C(OCc1ccccc1)Sc1ccccc1
InChIInChI=1S/C14H12O2S/c15-14(17-13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2
InChIKeyUCMLLXFEXWHYJV-UHFFFAOYSA-N
MW244.32 g/mol
LogP4.12
Rot. Bonds3

About benzyl phenylsulfanylformate

benzyl phenylsulfanylformate (PubChem CID 3653998) has the molecular formula C14H12O2S and a molecular weight of 244.32 g/mol. Its IUPAC name is benzyl phenylsulfanylformate.

Molecular Properties

Compound Namebenzyl phenylsulfanylformate
PubChem CID3653998
Molecular FormulaC14H12O2S
Molecular Weight244.32 g/mol
Exact Mass244.06
IUPAC Namebenzyl phenylsulfanylformate
SMILESO=C(OCc1ccccc1)Sc1ccccc1
InChIInChI=1S/C14H12O2S/c15-14(17-13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2
InChIKeyUCMLLXFEXWHYJV-UHFFFAOYSA-N
XLogP4.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl phenylsulfanylformate?
The IUPAC name of benzyl phenylsulfanylformate (CID 3653998) is benzyl phenylsulfanylformate.
What is the SMILES notation for benzyl phenylsulfanylformate?
The canonical SMILES for benzyl phenylsulfanylformate is O=C(OCc1ccccc1)Sc1ccccc1.
What is the InChIKey of benzyl phenylsulfanylformate?
The InChIKey is UCMLLXFEXWHYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O2S/c15-14(17-13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2.
What are the key properties of benzyl phenylsulfanylformate?
benzyl phenylsulfanylformate has a molecular weight of 244.32 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl phenylsulfanylformate is sourced from PubChem (CID 3653998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).