2-[(6-sulfinylcyclohexa-2,4-dien-1-yl)oxymethyl]oxirane

C9H10O3S — CID 139916460

IUPAC2-[(6-sulfinylcyclohexa-2,4-dien-1-yl)oxymethyl]oxirane
SMILESO=S=C1C=CC=CC1OCC1CO1
InChIInChI=1S/C9H10O3S/c10-13-9-4-2-1-3-8(9)12-6-7-5-11-7/h1-4,7-8H,5-6H2
InChIKeyRGTPWPXYFONYDS-UHFFFAOYSA-N
MW198.24 g/mol
LogP0.28
Rot. Bonds3

About 2-[(6-sulfinylcyclohexa-2,4-dien-1-yl)oxymethyl]oxirane

2-[(6-sulfinylcyclohexa-2,4-dien-1-yl)oxymethyl]oxirane (PubChem CID 139916460) has the molecular formula C9H10O3S and a molecular weight of 198.24 g/mol. Its IUPAC name is 2-[(6-sulfinylcyclohexa-2,4-dien-1-yl)oxymethyl]oxirane.

Molecular Properties

Compound Name2-[(6-sulfinylcyclohexa-2,4-dien-1-yl)oxymethyl]oxirane
PubChem CID139916460
Molecular FormulaC9H10O3S
Molecular Weight198.24 g/mol
Exact Mass198.04
IUPAC Name2-[(6-sulfinylcyclohexa-2,4-dien-1-yl)oxymethyl]oxirane
SMILESO=S=C1C=CC=CC1OCC1CO1
InChIInChI=1S/C9H10O3S/c10-13-9-4-2-1-3-8(9)12-6-7-5-11-7/h1-4,7-8H,5-6H2
InChIKeyRGTPWPXYFONYDS-UHFFFAOYSA-N
XLogP0.28
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-sulfinylcyclohexa-2,4-dien-1-yl)oxymethyl]oxirane?
The IUPAC name of 2-[(6-sulfinylcyclohexa-2,4-dien-1-yl)oxymethyl]oxirane (CID 139916460) is 2-[(6-sulfinylcyclohexa-2,4-dien-1-yl)oxymethyl]oxirane.
What is the SMILES notation for 2-[(6-sulfinylcyclohexa-2,4-dien-1-yl)oxymethyl]oxirane?
The canonical SMILES for 2-[(6-sulfinylcyclohexa-2,4-dien-1-yl)oxymethyl]oxirane is O=S=C1C=CC=CC1OCC1CO1.
What is the InChIKey of 2-[(6-sulfinylcyclohexa-2,4-dien-1-yl)oxymethyl]oxirane?
The InChIKey is RGTPWPXYFONYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3S/c10-13-9-4-2-1-3-8(9)12-6-7-5-11-7/h1-4,7-8H,5-6H2.
What are the key properties of 2-[(6-sulfinylcyclohexa-2,4-dien-1-yl)oxymethyl]oxirane?
2-[(6-sulfinylcyclohexa-2,4-dien-1-yl)oxymethyl]oxirane has a molecular weight of 198.24 g/mol, XLogP of 0.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-sulfinylcyclohexa-2,4-dien-1-yl)oxymethyl]oxirane is sourced from PubChem (CID 139916460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).