sodium 1-(oxan-2-yloxy)-2-sulfanylethenolate

C7H11NaO3S — CID 88737510

IUPACsodium 1-(oxan-2-yloxy)-2-sulfanylethenolate
SMILES[Na+].[O-]C(=CS)OC1CCCCO1
InChIInChI=1S/C7H12O3S.Na/c8-6(5-11)10-7-3-1-2-4-9-7;/h5,7-8,11H,1-4H2;/q;+1/p-1
InChIKeyKQIRDPZGZMSLAX-UHFFFAOYSA-M
MW198.22 g/mol
LogP-2.38
Rot. Bonds2

About sodium 1-(oxan-2-yloxy)-2-sulfanylethenolate

sodium 1-(oxan-2-yloxy)-2-sulfanylethenolate (PubChem CID 88737510) has the molecular formula C7H11NaO3S and a molecular weight of 198.22 g/mol. Its IUPAC name is sodium 1-(oxan-2-yloxy)-2-sulfanylethenolate.

Molecular Properties

Compound Namesodium 1-(oxan-2-yloxy)-2-sulfanylethenolate
PubChem CID88737510
Molecular FormulaC7H11NaO3S
Molecular Weight198.22 g/mol
Exact Mass198.03
IUPAC Namesodium 1-(oxan-2-yloxy)-2-sulfanylethenolate
SMILES[Na+].[O-]C(=CS)OC1CCCCO1
InChIInChI=1S/C7H12O3S.Na/c8-6(5-11)10-7-3-1-2-4-9-7;/h5,7-8,11H,1-4H2;/q;+1/p-1
InChIKeyKQIRDPZGZMSLAX-UHFFFAOYSA-M
XLogP-2.38
TPSA41.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 5-2.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-(oxan-2-yloxy)-4-oxobut-2-enoate
CID 86745284
oxan-2-yl 2,2-dimethylpropanoate
CID 10679121
oxan-2-yl 2-methylbut-2-enoate
CID 68809756
tris(oxan-2-yl) benzene-1,3,5-tricarboxylate
CID 139603181
1-(oxan-2-yloxy)ethylideneoxidanium
CID 162402096
bis(oxolan-2-yl) (E)-but-2-enedioate
CID 70212564
oxan-2-yl adamantane-1-carboxylate
CID 22723774
oxan-2-yl 2-bromo-2-methylpropanoate
CID 12570457
oxan-2-yl 4-methylpent-4-enoate
CID 11008908
2,3-dichloro-4-(oxan-2-yloxy)-4-oxobut-2-enoic acid
CID 154081225
oxan-2-yl butanoate
CID 14932559
2-methoxyoxepane
CID 24974084

Frequently Asked Questions

What is the IUPAC name of sodium 1-(oxan-2-yloxy)-2-sulfanylethenolate?
The IUPAC name of sodium 1-(oxan-2-yloxy)-2-sulfanylethenolate (CID 88737510) is sodium 1-(oxan-2-yloxy)-2-sulfanylethenolate.
What is the SMILES notation for sodium 1-(oxan-2-yloxy)-2-sulfanylethenolate?
The canonical SMILES for sodium 1-(oxan-2-yloxy)-2-sulfanylethenolate is [Na+].[O-]C(=CS)OC1CCCCO1.
What is the InChIKey of sodium 1-(oxan-2-yloxy)-2-sulfanylethenolate?
The InChIKey is KQIRDPZGZMSLAX-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H12O3S.Na/c8-6(5-11)10-7-3-1-2-4-9-7;/h5,7-8,11H,1-4H2;/q;+1/p-1.
What are the key properties of sodium 1-(oxan-2-yloxy)-2-sulfanylethenolate?
sodium 1-(oxan-2-yloxy)-2-sulfanylethenolate has a molecular weight of 198.22 g/mol, XLogP of -2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-(oxan-2-yloxy)-2-sulfanylethenolate is sourced from PubChem (CID 88737510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).