[[1-[9,9-dimethyl-2,7-bis(phenylsulfanyl)fluoren-3-yl]-1-oxobutan-2-ylidene]amino] acetate

C33H29NO3S2 — CID 151020553

IUPAC[[1-[9,9-dimethyl-2,7-bis(phenylsulfanyl)fluoren-3-yl]-1-oxobutan-2-ylidene]amino] acetate
SMILESCCC(=NOC(C)=O)C(=O)c1cc2c(cc1Sc1ccccc1)C(C)(C)c1cc(Sc3ccccc3)ccc1-2
InChIInChI=1S/C33H29NO3S2/c1-5-30(34-37-21(2)35)32(36)27-19-26-25-17-16-24(38-22-12-8-6-9-13-22)18-28(25)33(3,4)29(26)20-31(27)39-23-14-10-7-11-15-23/h6-20H,5H2,1-4H3
InChIKeyLXZCHJGGAZHBSR-UHFFFAOYSA-N
MW551.73 g/mol
LogP8.81
Rot. Bonds8

About [[1-[9,9-dimethyl-2,7-bis(phenylsulfanyl)fluoren-3-yl]-1-oxobutan-2-ylidene]amino] acetate

[[1-[9,9-dimethyl-2,7-bis(phenylsulfanyl)fluoren-3-yl]-1-oxobutan-2-ylidene]amino] acetate (PubChem CID 151020553) has the molecular formula C33H29NO3S2 and a molecular weight of 551.73 g/mol. Its IUPAC name is [[1-[9,9-dimethyl-2,7-bis(phenylsulfanyl)fluoren-3-yl]-1-oxobutan-2-ylidene]amino] acetate.

Molecular Properties

Compound Name[[1-[9,9-dimethyl-2,7-bis(phenylsulfanyl)fluoren-3-yl]-1-oxobutan-2-ylidene]amino] acetate
PubChem CID151020553
Molecular FormulaC33H29NO3S2
Molecular Weight551.73 g/mol
Exact Mass551.16
IUPAC Name[[1-[9,9-dimethyl-2,7-bis(phenylsulfanyl)fluoren-3-yl]-1-oxobutan-2-ylidene]amino] acetate
SMILESCCC(=NOC(C)=O)C(=O)c1cc2c(cc1Sc1ccccc1)C(C)(C)c1cc(Sc3ccccc3)ccc1-2
InChIInChI=1S/C33H29NO3S2/c1-5-30(34-37-21(2)35)32(36)27-19-26-25-17-16-24(38-22-12-8-6-9-13-22)18-28(25)33(3,4)29(26)20-31(27)39-23-14-10-7-11-15-23/h6-20H,5H2,1-4H3
InChIKeyLXZCHJGGAZHBSR-UHFFFAOYSA-N
XLogP8.81
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.73
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-[1-(9,9-diethylfluoren-2-yl)-1-oxobutan-2-ylidene]amino] acetate
CID 177419510
[[1-[7-(4-methylphenyl)sulfanyl-9,9-diphenylfluoren-2-yl]-1-oxopropan-2-ylidene]amino] acetate
CID 151597187
propan-2-yl (4E)-4-acetyloxyimino-5-oxo-5-(4-phenylsulfanylphenyl)pentanoate
CID 172983820
[(Z)-[2-oxo-1-phenyl-2-(4-phenylsulfanylphenyl)ethylidene]amino] acetate
CID 90823114
[[1-oxo-6-phenyl-1-(4-phenylsulfanylphenyl)hex-5-yn-2-ylidene]amino] acetate
CID 123737509
[(E)-[1-[7-[(2E)-2-acetyloxyiminobutanoyl]-9,9-bis(2-methoxyethyl)fluoren-2-yl]-1-oxobutan-2-ylidene]amino] acetate
CID 139554670
9,9-dimethyl-2,7-bis[(4-methylphenyl)sulfanyl]fluorene
CID 51050761
[[4-cyclopentyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] acetate
CID 123213751
[(E)-[4-(methanesulfonamido)-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] acetate
CID 59207486
butan-2-one;tris(9,9-dimethylfluorene);ethane;(3E)-3-hydroxyiminobutan-2-one;methane;[(E)-3-oxobutan-2-ylideneamino] acetate
CID 172937594
[(E)-[1-[7-[(2E)-2-benzoyloxyiminopropanoyl]-9,9-dimethylfluoren-2-yl]-1-oxopropan-2-ylidene]amino] benzoate
CID 122485408
[(E)-[1-[4-[4-(2-hydroxy-2-phenylethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate
CID 58283554

Frequently Asked Questions

What is the IUPAC name of [[1-[9,9-dimethyl-2,7-bis(phenylsulfanyl)fluoren-3-yl]-1-oxobutan-2-ylidene]amino] acetate?
The IUPAC name of [[1-[9,9-dimethyl-2,7-bis(phenylsulfanyl)fluoren-3-yl]-1-oxobutan-2-ylidene]amino] acetate (CID 151020553) is [[1-[9,9-dimethyl-2,7-bis(phenylsulfanyl)fluoren-3-yl]-1-oxobutan-2-ylidene]amino] acetate.
What is the SMILES notation for [[1-[9,9-dimethyl-2,7-bis(phenylsulfanyl)fluoren-3-yl]-1-oxobutan-2-ylidene]amino] acetate?
The canonical SMILES for [[1-[9,9-dimethyl-2,7-bis(phenylsulfanyl)fluoren-3-yl]-1-oxobutan-2-ylidene]amino] acetate is CCC(=NOC(C)=O)C(=O)c1cc2c(cc1Sc1ccccc1)C(C)(C)c1cc(Sc3ccccc3)ccc1-2.
What is the InChIKey of [[1-[9,9-dimethyl-2,7-bis(phenylsulfanyl)fluoren-3-yl]-1-oxobutan-2-ylidene]amino] acetate?
The InChIKey is LXZCHJGGAZHBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29NO3S2/c1-5-30(34-37-21(2)35)32(36)27-19-26-25-17-16-24(38-22-12-8-6-9-13-22)18-28(25)33(3,4)29(26)20-31(27)39-23-14-10-7-11-15-23/h6-20H,5H2,1-4H3.
What are the key properties of [[1-[9,9-dimethyl-2,7-bis(phenylsulfanyl)fluoren-3-yl]-1-oxobutan-2-ylidene]amino] acetate?
[[1-[9,9-dimethyl-2,7-bis(phenylsulfanyl)fluoren-3-yl]-1-oxobutan-2-ylidene]amino] acetate has a molecular weight of 551.73 g/mol, XLogP of 8.81, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[9,9-dimethyl-2,7-bis(phenylsulfanyl)fluoren-3-yl]-1-oxobutan-2-ylidene]amino] acetate is sourced from PubChem (CID 151020553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).