(3-formyloxy-4-methylsulfanylbutyl) formate

C7H12O4S — CID 167494264

IUPAC(3-formyloxy-4-methylsulfanylbutyl) formate
SMILESCSCC(CCOC=O)OC=O
InChIInChI=1S/C7H12O4S/c1-12-4-7(11-6-9)2-3-10-5-8/h5-7H,2-4H2,1H3
InChIKeyFMXDCAVMPLHYNY-UHFFFAOYSA-N
MW192.24 g/mol
LogP0.45
Rot. Bonds8

About (3-formyloxy-4-methylsulfanylbutyl) formate

(3-formyloxy-4-methylsulfanylbutyl) formate (PubChem CID 167494264) has the molecular formula C7H12O4S and a molecular weight of 192.24 g/mol. Its IUPAC name is (3-formyloxy-4-methylsulfanylbutyl) formate.

Molecular Properties

Compound Name(3-formyloxy-4-methylsulfanylbutyl) formate
PubChem CID167494264
Molecular FormulaC7H12O4S
Molecular Weight192.24 g/mol
Exact Mass192.05
IUPAC Name(3-formyloxy-4-methylsulfanylbutyl) formate
SMILESCSCC(CCOC=O)OC=O
InChIInChI=1S/C7H12O4S/c1-12-4-7(11-6-9)2-3-10-5-8/h5-7H,2-4H2,1H3
InChIKeyFMXDCAVMPLHYNY-UHFFFAOYSA-N
XLogP0.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-formyloxy-4-methylsulfanylbutyl) formate?
The IUPAC name of (3-formyloxy-4-methylsulfanylbutyl) formate (CID 167494264) is (3-formyloxy-4-methylsulfanylbutyl) formate.
What is the SMILES notation for (3-formyloxy-4-methylsulfanylbutyl) formate?
The canonical SMILES for (3-formyloxy-4-methylsulfanylbutyl) formate is CSCC(CCOC=O)OC=O.
What is the InChIKey of (3-formyloxy-4-methylsulfanylbutyl) formate?
The InChIKey is FMXDCAVMPLHYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4S/c1-12-4-7(11-6-9)2-3-10-5-8/h5-7H,2-4H2,1H3.
What are the key properties of (3-formyloxy-4-methylsulfanylbutyl) formate?
(3-formyloxy-4-methylsulfanylbutyl) formate has a molecular weight of 192.24 g/mol, XLogP of 0.45, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-formyloxy-4-methylsulfanylbutyl) formate is sourced from PubChem (CID 167494264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).