decan-3-yl phenylsulfanylformate

C17H26O2S — CID 22125490

IUPACdecan-3-yl phenylsulfanylformate
SMILESCCCCCCCC(CC)OC(=O)Sc1ccccc1
InChIInChI=1S/C17H26O2S/c1-3-5-6-7-9-12-15(4-2)19-17(18)20-16-13-10-8-11-14-16/h8,10-11,13-15H,3-7,9,12H2,1-2H3
InChIKeyANIUSBYGGCGVLT-UHFFFAOYSA-N
MW294.46 g/mol
LogP6.05
Rot. Bonds9

About decan-3-yl phenylsulfanylformate

decan-3-yl phenylsulfanylformate (PubChem CID 22125490) has the molecular formula C17H26O2S and a molecular weight of 294.46 g/mol. Its IUPAC name is decan-3-yl phenylsulfanylformate.

Molecular Properties

Compound Namedecan-3-yl phenylsulfanylformate
PubChem CID22125490
Molecular FormulaC17H26O2S
Molecular Weight294.46 g/mol
Exact Mass294.17
IUPAC Namedecan-3-yl phenylsulfanylformate
SMILESCCCCCCCC(CC)OC(=O)Sc1ccccc1
InChIInChI=1S/C17H26O2S/c1-3-5-6-7-9-12-15(4-2)19-17(18)20-16-13-10-8-11-14-16/h8,10-11,13-15H,3-7,9,12H2,1-2H3
InChIKeyANIUSBYGGCGVLT-UHFFFAOYSA-N
XLogP6.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.46
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of decan-3-yl phenylsulfanylformate?
The IUPAC name of decan-3-yl phenylsulfanylformate (CID 22125490) is decan-3-yl phenylsulfanylformate.
What is the SMILES notation for decan-3-yl phenylsulfanylformate?
The canonical SMILES for decan-3-yl phenylsulfanylformate is CCCCCCCC(CC)OC(=O)Sc1ccccc1.
What is the InChIKey of decan-3-yl phenylsulfanylformate?
The InChIKey is ANIUSBYGGCGVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2S/c1-3-5-6-7-9-12-15(4-2)19-17(18)20-16-13-10-8-11-14-16/h8,10-11,13-15H,3-7,9,12H2,1-2H3.
What are the key properties of decan-3-yl phenylsulfanylformate?
decan-3-yl phenylsulfanylformate has a molecular weight of 294.46 g/mol, XLogP of 6.05, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decan-3-yl phenylsulfanylformate is sourced from PubChem (CID 22125490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).