5-isothiocyanato-1,2,5,6-tetramethoxycyclohexa-1,3-diene

C11H15NO4S — CID 175251980

IUPAC5-isothiocyanato-1,2,5,6-tetramethoxycyclohexa-1,3-diene
SMILESCOC1=C(OC)C(OC)C(N=C=S)(OC)C=C1
InChIInChI=1S/C11H15NO4S/c1-13-8-5-6-11(16-4,12-7-17)10(15-3)9(8)14-2/h5-6,10H,1-4H3
InChIKeySYERCIUBVMSMQX-UHFFFAOYSA-N
MW257.31 g/mol
LogP1.52
Rot. Bonds5

About 5-isothiocyanato-1,2,5,6-tetramethoxycyclohexa-1,3-diene

5-isothiocyanato-1,2,5,6-tetramethoxycyclohexa-1,3-diene (PubChem CID 175251980) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is 5-isothiocyanato-1,2,5,6-tetramethoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name5-isothiocyanato-1,2,5,6-tetramethoxycyclohexa-1,3-diene
PubChem CID175251980
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name5-isothiocyanato-1,2,5,6-tetramethoxycyclohexa-1,3-diene
SMILESCOC1=C(OC)C(OC)C(N=C=S)(OC)C=C1
InChIInChI=1S/C11H15NO4S/c1-13-8-5-6-11(16-4,12-7-17)10(15-3)9(8)14-2/h5-6,10H,1-4H3
InChIKeySYERCIUBVMSMQX-UHFFFAOYSA-N
XLogP1.52
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-isothiocyanato-1,2,5,6-tetramethoxycyclohexa-1,3-diene?
The IUPAC name of 5-isothiocyanato-1,2,5,6-tetramethoxycyclohexa-1,3-diene (CID 175251980) is 5-isothiocyanato-1,2,5,6-tetramethoxycyclohexa-1,3-diene.
What is the SMILES notation for 5-isothiocyanato-1,2,5,6-tetramethoxycyclohexa-1,3-diene?
The canonical SMILES for 5-isothiocyanato-1,2,5,6-tetramethoxycyclohexa-1,3-diene is COC1=C(OC)C(OC)C(N=C=S)(OC)C=C1.
What is the InChIKey of 5-isothiocyanato-1,2,5,6-tetramethoxycyclohexa-1,3-diene?
The InChIKey is SYERCIUBVMSMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-13-8-5-6-11(16-4,12-7-17)10(15-3)9(8)14-2/h5-6,10H,1-4H3.
What are the key properties of 5-isothiocyanato-1,2,5,6-tetramethoxycyclohexa-1,3-diene?
5-isothiocyanato-1,2,5,6-tetramethoxycyclohexa-1,3-diene has a molecular weight of 257.31 g/mol, XLogP of 1.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isothiocyanato-1,2,5,6-tetramethoxycyclohexa-1,3-diene is sourced from PubChem (CID 175251980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).