ethyl 1-sulfanyloxypropyl carbonate

C6H12O4S — CID 123644119

IUPACethyl 1-sulfanyloxypropyl carbonate
SMILESCCOC(=O)OC(CC)OS
InChIInChI=1S/C6H12O4S/c1-3-5(10-11)9-6(7)8-4-2/h5,11H,3-4H2,1-2H3
InChIKeyRINMMMVPFMUSET-UHFFFAOYSA-N
MW180.22 g/mol
LogP1.76
Rot. Bonds4

About ethyl 1-sulfanyloxypropyl carbonate

ethyl 1-sulfanyloxypropyl carbonate (PubChem CID 123644119) has the molecular formula C6H12O4S and a molecular weight of 180.22 g/mol. Its IUPAC name is ethyl 1-sulfanyloxypropyl carbonate.

Molecular Properties

Compound Nameethyl 1-sulfanyloxypropyl carbonate
PubChem CID123644119
Molecular FormulaC6H12O4S
Molecular Weight180.22 g/mol
Exact Mass180.05
IUPAC Nameethyl 1-sulfanyloxypropyl carbonate
SMILESCCOC(=O)OC(CC)OS
InChIInChI=1S/C6H12O4S/c1-3-5(10-11)9-6(7)8-4-2/h5,11H,3-4H2,1-2H3
InChIKeyRINMMMVPFMUSET-UHFFFAOYSA-N
XLogP1.76
TPSA44.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-ethoxybutyl ethyl carbonate
CID 87247979
ethyl 2-methylpentan-3-yl carbonate
CID 23451734
ethyl 1-fluoroethyl carbonate
CID 11491942
CID 175796855
CID 175796855
3,3-dichlorobutan-2-yl ethyl carbonate
CID 71338645
methyl 2-amino-2-ethoxycarbonyloxyacetate
CID 134425335
ethyl 1-propan-2-yloxyethyl carbonate
CID 118149585
ethane;ethyl heptan-4-yl carbonate
CID 143752690
magnesium;diethyl carbonate;hydride
CID 173249173
acetylene;diethyl carbonate
CID 87073597
ethyl 1-methoxypentan-3-yl carbonate
CID 155575061
ethyl 3-ethoxycarbonyloxy-2-propylpentanoate
CID 122517341

Frequently Asked Questions

What is the IUPAC name of ethyl 1-sulfanyloxypropyl carbonate?
The IUPAC name of ethyl 1-sulfanyloxypropyl carbonate (CID 123644119) is ethyl 1-sulfanyloxypropyl carbonate.
What is the SMILES notation for ethyl 1-sulfanyloxypropyl carbonate?
The canonical SMILES for ethyl 1-sulfanyloxypropyl carbonate is CCOC(=O)OC(CC)OS.
What is the InChIKey of ethyl 1-sulfanyloxypropyl carbonate?
The InChIKey is RINMMMVPFMUSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4S/c1-3-5(10-11)9-6(7)8-4-2/h5,11H,3-4H2,1-2H3.
What are the key properties of ethyl 1-sulfanyloxypropyl carbonate?
ethyl 1-sulfanyloxypropyl carbonate has a molecular weight of 180.22 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-sulfanyloxypropyl carbonate is sourced from PubChem (CID 123644119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).