2-[1-(2,6-diphenylthiopyran-4-ylidene)ethyl]-3,4-dihydroxycyclobutan-1-one

C23H20O3S — CID 142364034

IUPAC2-[1-(2,6-diphenylthiopyran-4-ylidene)ethyl]-3,4-dihydroxycyclobutan-1-one
SMILESCC(=C1C=C(c2ccccc2)SC(c2ccccc2)=C1)C1C(=O)C(O)C1O
InChIInChI=1S/C23H20O3S/c1-14(20-21(24)23(26)22(20)25)17-12-18(15-8-4-2-5-9-15)27-19(13-17)16-10-6-3-7-11-16/h2-13,20-21,23-24,26H,1H3
InChIKeyKSSMTDZSMWOGPV-UHFFFAOYSA-N
MW376.48 g/mol
LogP4.05
Rot. Bonds3

About 2-[1-(2,6-diphenylthiopyran-4-ylidene)ethyl]-3,4-dihydroxycyclobutan-1-one

2-[1-(2,6-diphenylthiopyran-4-ylidene)ethyl]-3,4-dihydroxycyclobutan-1-one (PubChem CID 142364034) has the molecular formula C23H20O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is 2-[1-(2,6-diphenylthiopyran-4-ylidene)ethyl]-3,4-dihydroxycyclobutan-1-one.

Molecular Properties

Compound Name2-[1-(2,6-diphenylthiopyran-4-ylidene)ethyl]-3,4-dihydroxycyclobutan-1-one
PubChem CID142364034
Molecular FormulaC23H20O3S
Molecular Weight376.48 g/mol
Exact Mass376.11
IUPAC Name2-[1-(2,6-diphenylthiopyran-4-ylidene)ethyl]-3,4-dihydroxycyclobutan-1-one
SMILESCC(=C1C=C(c2ccccc2)SC(c2ccccc2)=C1)C1C(=O)C(O)C1O
InChIInChI=1S/C23H20O3S/c1-14(20-21(24)23(26)22(20)25)17-12-18(15-8-4-2-5-9-15)27-19(13-17)16-10-6-3-7-11-16/h2-13,20-21,23-24,26H,1H3
InChIKeyKSSMTDZSMWOGPV-UHFFFAOYSA-N
XLogP4.05
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-benzhydrylidene-2,6-diphenylthiopyran
CID 13110816
3-(2,6-diphenylthiopyran-4-ylidene)-5-phenyl-1H-pyrrol-2-one
CID 162715481
2-[1-(2,6-diphenylthiopyran-4-ylidene)ethyl]-4-[(2,6-diphenylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate
CID 59817209
(2,6-diphenyl-4H-thiopyran-4-yl)-trimethylsilane
CID 12887587
6-phenyl-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidine-2,4-dione
CID 85138935
acetic acid;1,1'-biphenyl;ethane
CID 91464981
acetic acid;1,1'-biphenyl;zinc
CID 70522083
2,4,6-triphenyl-4H-thiopyran
CID 629780
8,10-diphenyl-3-sulfanylidene-9-thia-2,4-diazaspiro[5.5]undeca-7,10-diene-1,5-dione
CID 10894172
(2Z)-2-(2-ethoxy-2-oxo-1-pyridin-1-ium-1-ylethylidene)-6-phenyl-1,3-thiazin-4-olate
CID 135637219
4,5-dihydroxy-3-oxido-2-phenyl-4,5-dihydro-1H-pyrimidin-3-ium-6-one
CID 135980875
4-[(2E,4E,6E,8E,10E)-12-(2,6-diphenylthiopyran-4-ylidene)-6,7-dimethoxydodeca-2,4,6,8,10-pentaenylidene]-2,6-diphenylthiopyran
CID 102318746

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,6-diphenylthiopyran-4-ylidene)ethyl]-3,4-dihydroxycyclobutan-1-one?
The IUPAC name of 2-[1-(2,6-diphenylthiopyran-4-ylidene)ethyl]-3,4-dihydroxycyclobutan-1-one (CID 142364034) is 2-[1-(2,6-diphenylthiopyran-4-ylidene)ethyl]-3,4-dihydroxycyclobutan-1-one.
What is the SMILES notation for 2-[1-(2,6-diphenylthiopyran-4-ylidene)ethyl]-3,4-dihydroxycyclobutan-1-one?
The canonical SMILES for 2-[1-(2,6-diphenylthiopyran-4-ylidene)ethyl]-3,4-dihydroxycyclobutan-1-one is CC(=C1C=C(c2ccccc2)SC(c2ccccc2)=C1)C1C(=O)C(O)C1O.
What is the InChIKey of 2-[1-(2,6-diphenylthiopyran-4-ylidene)ethyl]-3,4-dihydroxycyclobutan-1-one?
The InChIKey is KSSMTDZSMWOGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O3S/c1-14(20-21(24)23(26)22(20)25)17-12-18(15-8-4-2-5-9-15)27-19(13-17)16-10-6-3-7-11-16/h2-13,20-21,23-24,26H,1H3.
What are the key properties of 2-[1-(2,6-diphenylthiopyran-4-ylidene)ethyl]-3,4-dihydroxycyclobutan-1-one?
2-[1-(2,6-diphenylthiopyran-4-ylidene)ethyl]-3,4-dihydroxycyclobutan-1-one has a molecular weight of 376.48 g/mol, XLogP of 4.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,6-diphenylthiopyran-4-ylidene)ethyl]-3,4-dihydroxycyclobutan-1-one is sourced from PubChem (CID 142364034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).