5-butoxy-6-sulfinylcyclohexa-1,3-diene

C10H14O2S — CID 174293849

IUPAC5-butoxy-6-sulfinylcyclohexa-1,3-diene
SMILESCCCCOC1C=CC=CC1=S=O
InChIInChI=1S/C10H14O2S/c1-2-3-8-12-9-6-4-5-7-10(9)13-11/h4-7,9H,2-3,8H2,1H3
InChIKeyFIDMDFJBZSEHRA-UHFFFAOYSA-N
MW198.29 g/mol
LogP1.68
Rot. Bonds4

About 5-butoxy-6-sulfinylcyclohexa-1,3-diene

5-butoxy-6-sulfinylcyclohexa-1,3-diene (PubChem CID 174293849) has the molecular formula C10H14O2S and a molecular weight of 198.29 g/mol. Its IUPAC name is 5-butoxy-6-sulfinylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-butoxy-6-sulfinylcyclohexa-1,3-diene
PubChem CID174293849
Molecular FormulaC10H14O2S
Molecular Weight198.29 g/mol
Exact Mass198.07
IUPAC Name5-butoxy-6-sulfinylcyclohexa-1,3-diene
SMILESCCCCOC1C=CC=CC1=S=O
InChIInChI=1S/C10H14O2S/c1-2-3-8-12-9-6-4-5-7-10(9)13-11/h4-7,9H,2-3,8H2,1H3
InChIKeyFIDMDFJBZSEHRA-UHFFFAOYSA-N
XLogP1.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-butoxy-6-sulfinylcyclohexa-1,3-diene?
The IUPAC name of 5-butoxy-6-sulfinylcyclohexa-1,3-diene (CID 174293849) is 5-butoxy-6-sulfinylcyclohexa-1,3-diene.
What is the SMILES notation for 5-butoxy-6-sulfinylcyclohexa-1,3-diene?
The canonical SMILES for 5-butoxy-6-sulfinylcyclohexa-1,3-diene is CCCCOC1C=CC=CC1=S=O.
What is the InChIKey of 5-butoxy-6-sulfinylcyclohexa-1,3-diene?
The InChIKey is FIDMDFJBZSEHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2S/c1-2-3-8-12-9-6-4-5-7-10(9)13-11/h4-7,9H,2-3,8H2,1H3.
What are the key properties of 5-butoxy-6-sulfinylcyclohexa-1,3-diene?
5-butoxy-6-sulfinylcyclohexa-1,3-diene has a molecular weight of 198.29 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-6-sulfinylcyclohexa-1,3-diene is sourced from PubChem (CID 174293849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).