3-[(Z)-2-phenyl-2-phenylsulfanylethenyl]-4-propan-2-yloxycyclobut-3-ene-1,2-dione

C21H18O3S — CID 10569864

IUPAC3-[(Z)-2-phenyl-2-phenylsulfanylethenyl]-4-propan-2-yloxycyclobut-3-ene-1,2-dione
SMILESCC(C)Oc1c(/C=C(\Sc2ccccc2)c2ccccc2)c(=O)c1=O
InChIInChI=1S/C21H18O3S/c1-14(2)24-21-17(19(22)20(21)23)13-18(15-9-5-3-6-10-15)25-16-11-7-4-8-12-16/h3-14H,1-2H3/b18-13-
InChIKeyFCTMUHHTNDTSRP-AQTBWJFISA-N
MW350.44 g/mol
LogP4.36
Rot. Bonds6

About 3-[(Z)-2-phenyl-2-phenylsulfanylethenyl]-4-propan-2-yloxycyclobut-3-ene-1,2-dione

3-[(Z)-2-phenyl-2-phenylsulfanylethenyl]-4-propan-2-yloxycyclobut-3-ene-1,2-dione (PubChem CID 10569864) has the molecular formula C21H18O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is 3-[(Z)-2-phenyl-2-phenylsulfanylethenyl]-4-propan-2-yloxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(Z)-2-phenyl-2-phenylsulfanylethenyl]-4-propan-2-yloxycyclobut-3-ene-1,2-dione
PubChem CID10569864
Molecular FormulaC21H18O3S
Molecular Weight350.44 g/mol
Exact Mass350.10
IUPAC Name3-[(Z)-2-phenyl-2-phenylsulfanylethenyl]-4-propan-2-yloxycyclobut-3-ene-1,2-dione
SMILESCC(C)Oc1c(/C=C(\Sc2ccccc2)c2ccccc2)c(=O)c1=O
InChIInChI=1S/C21H18O3S/c1-14(2)24-21-17(19(22)20(21)23)13-18(15-9-5-3-6-10-15)25-16-11-7-4-8-12-16/h3-14H,1-2H3/b18-13-
InChIKeyFCTMUHHTNDTSRP-AQTBWJFISA-N
XLogP4.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-phenyl-2-phenylsulfanylethenyl]-4-propan-2-yloxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(Z)-2-phenyl-2-phenylsulfanylethenyl]-4-propan-2-yloxycyclobut-3-ene-1,2-dione (CID 10569864) is 3-[(Z)-2-phenyl-2-phenylsulfanylethenyl]-4-propan-2-yloxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(Z)-2-phenyl-2-phenylsulfanylethenyl]-4-propan-2-yloxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(Z)-2-phenyl-2-phenylsulfanylethenyl]-4-propan-2-yloxycyclobut-3-ene-1,2-dione is CC(C)Oc1c(/C=C(\Sc2ccccc2)c2ccccc2)c(=O)c1=O.
What is the InChIKey of 3-[(Z)-2-phenyl-2-phenylsulfanylethenyl]-4-propan-2-yloxycyclobut-3-ene-1,2-dione?
The InChIKey is FCTMUHHTNDTSRP-AQTBWJFISA-N. The full InChI is InChI=1S/C21H18O3S/c1-14(2)24-21-17(19(22)20(21)23)13-18(15-9-5-3-6-10-15)25-16-11-7-4-8-12-16/h3-14H,1-2H3/b18-13-.
What are the key properties of 3-[(Z)-2-phenyl-2-phenylsulfanylethenyl]-4-propan-2-yloxycyclobut-3-ene-1,2-dione?
3-[(Z)-2-phenyl-2-phenylsulfanylethenyl]-4-propan-2-yloxycyclobut-3-ene-1,2-dione has a molecular weight of 350.44 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2-phenyl-2-phenylsulfanylethenyl]-4-propan-2-yloxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 10569864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).