2,2-dimethoxy-1,2-diphenylethanone;4-sulfanylbutan-2-one;4-(1,1,1-trifluoropropan-2-ylsulfanyl)butan-2-one;3,3,3-trifluoroprop-1-ene;4-(3,3,3-trifluoropropylsulfanyl)butan-2-one

C37H49F9O6S3 — CID 160502064

IUPAC2,2-dimethoxy-1,2-diphenylethanone;4-sulfanylbutan-2-one;4-(1,1,1-trifluoropropan-2-ylsulfanyl)butan-2-one;3,3,3-trifluoroprop-1-ene;4-(3,3,3-trifluoropropylsulfanyl)butan-2-one
SMILESC=CC(F)(F)F.CC(=O)CCS.CC(=O)CCSC(C)C(F)(F)F.CC(=O)CCSCCC(F)(F)F.COC(OC)(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H16O3.2C7H11F3OS.C4H8OS.C3H3F3/c1-18-16(19-2,14-11-7-4-8-12-14)15(17)13-9-5-3-6-10-13;1-5(11)3-4-12-6(2)7(8,9)10;1-6(11)2-4-12-5-3-7(8,9)10;1-4(5)2-3-6;1-2-3(4,5)6/h3-12H,1-2H3;6H,3-4H2,1-2H3;2-5H2,1H3;6H,2-3H2,1H3;2H,1H2
InChIKeyQRXMHYZKLYUDLZ-UHFFFAOYSA-N
MW856.98 g/mol
LogP10.95
Rot. Bonds16

About 2,2-dimethoxy-1,2-diphenylethanone;4-sulfanylbutan-2-one;4-(1,1,1-trifluoropropan-2-ylsulfanyl)butan-2-one;3,3,3-trifluoroprop-1-ene;4-(3,3,3-trifluoropropylsulfanyl)butan-2-one

2,2-dimethoxy-1,2-diphenylethanone;4-sulfanylbutan-2-one;4-(1,1,1-trifluoropropan-2-ylsulfanyl)butan-2-one;3,3,3-trifluoroprop-1-ene;4-(3,3,3-trifluoropropylsulfanyl)butan-2-one (PubChem CID 160502064) has the molecular formula C37H49F9O6S3 and a molecular weight of 856.98 g/mol. Its IUPAC name is 2,2-dimethoxy-1,2-diphenylethanone;4-sulfanylbutan-2-one;4-(1,1,1-trifluoropropan-2-ylsulfanyl)butan-2-one;3,3,3-trifluoroprop-1-ene;4-(3,3,3-trifluoropropylsulfanyl)butan-2-one.

Molecular Properties

Compound Name2,2-dimethoxy-1,2-diphenylethanone;4-sulfanylbutan-2-one;4-(1,1,1-trifluoropropan-2-ylsulfanyl)butan-2-one;3,3,3-trifluoroprop-1-ene;4-(3,3,3-trifluoropropylsulfanyl)butan-2-one
PubChem CID160502064
Molecular FormulaC37H49F9O6S3
Molecular Weight856.98 g/mol
Exact Mass856.25
IUPAC Name2,2-dimethoxy-1,2-diphenylethanone;4-sulfanylbutan-2-one;4-(1,1,1-trifluoropropan-2-ylsulfanyl)butan-2-one;3,3,3-trifluoroprop-1-ene;4-(3,3,3-trifluoropropylsulfanyl)butan-2-one
SMILESC=CC(F)(F)F.CC(=O)CCS.CC(=O)CCSC(C)C(F)(F)F.CC(=O)CCSCCC(F)(F)F.COC(OC)(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H16O3.2C7H11F3OS.C4H8OS.C3H3F3/c1-18-16(19-2,14-11-7-4-8-12-14)15(17)13-9-5-3-6-10-13;1-5(11)3-4-12-6(2)7(8,9)10;1-6(11)2-4-12-5-3-7(8,9)10;1-4(5)2-3-6;1-2-3(4,5)6/h3-12H,1-2H3;6H,3-4H2,1-2H3;2-5H2,1H3;6H,2-3H2,1H3;2H,1H2
InChIKeyQRXMHYZKLYUDLZ-UHFFFAOYSA-N
XLogP10.95
TPSA86.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.98
LogP ≤ 510.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2,2-dimethoxy-1,2-diphenylethanone;4-sulfanylbutan-2-one;4-(1,1,1-trifluoropropan-2-ylsulfanyl)butan-2-one;3,3,3-trifluoroprop-1-ene;4-(3,3,3-trifluoropropylsulfanyl)butan-2-one with MolForge

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Related Compounds

2,2-dimethoxy-1,2-diphenylethanone;molecular iodine
CID 161260552
2,2-dimethoxy-1,2-diphenylethanone;1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptyl 2-methylprop-2-enoate
CID 175498261
2-methoxy-2-methylperoxy-1,2-diphenylethanone;prop-2-enoic acid
CID 88598506
1-[4-[4-(2,2-dimethoxy-2-phenylacetyl)benzoyl]phenyl]-2,2-dimethoxy-2-phenylethanone
CID 174419072
2,2-difluoro-1-phenylhexane-1,5-dione
CID 10561190
(2S,3R)-2-methoxy-1,2-diphenyl-3-[4-(trifluoromethyl)phenyl]pent-4-en-1-one
CID 132538275
1-(3-tert-butylphenyl)-2,2-dimethoxy-2-phenylethanone
CID 15697899
2,2-di(butan-2-yloxy)-1,2-diphenylethanone
CID 19035365
2,2-bis(2-methoxyethoxy)-1,2-diphenylethanone
CID 14762562
(2R,3R)-2-methoxy-3-(4-methylphenyl)-1,2-diphenylpent-4-en-1-one
CID 134955659
12-[4-(2,2-dimethoxy-2-phenylacetyl)phenyl]dodecyl 2-methylprop-2-enoate
CID 129036125
2,3,3,3-tetrafluoro-2-methoxy-1-phenylpropan-1-one
CID 101146953

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethoxy-1,2-diphenylethanone;4-sulfanylbutan-2-one;4-(1,1,1-trifluoropropan-2-ylsulfanyl)butan-2-one;3,3,3-trifluoroprop-1-ene;4-(3,3,3-trifluoropropylsulfanyl)butan-2-one?
The IUPAC name of 2,2-dimethoxy-1,2-diphenylethanone;4-sulfanylbutan-2-one;4-(1,1,1-trifluoropropan-2-ylsulfanyl)butan-2-one;3,3,3-trifluoroprop-1-ene;4-(3,3,3-trifluoropropylsulfanyl)butan-2-one (CID 160502064) is 2,2-dimethoxy-1,2-diphenylethanone;4-sulfanylbutan-2-one;4-(1,1,1-trifluoropropan-2-ylsulfanyl)butan-2-one;3,3,3-trifluoroprop-1-ene;4-(3,3,3-trifluoropropylsulfanyl)butan-2-one.
What is the SMILES notation for 2,2-dimethoxy-1,2-diphenylethanone;4-sulfanylbutan-2-one;4-(1,1,1-trifluoropropan-2-ylsulfanyl)butan-2-one;3,3,3-trifluoroprop-1-ene;4-(3,3,3-trifluoropropylsulfanyl)butan-2-one?
The canonical SMILES for 2,2-dimethoxy-1,2-diphenylethanone;4-sulfanylbutan-2-one;4-(1,1,1-trifluoropropan-2-ylsulfanyl)butan-2-one;3,3,3-trifluoroprop-1-ene;4-(3,3,3-trifluoropropylsulfanyl)butan-2-one is C=CC(F)(F)F.CC(=O)CCS.CC(=O)CCSC(C)C(F)(F)F.CC(=O)CCSCCC(F)(F)F.COC(OC)(C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 2,2-dimethoxy-1,2-diphenylethanone;4-sulfanylbutan-2-one;4-(1,1,1-trifluoropropan-2-ylsulfanyl)butan-2-one;3,3,3-trifluoroprop-1-ene;4-(3,3,3-trifluoropropylsulfanyl)butan-2-one?
The InChIKey is QRXMHYZKLYUDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3.2C7H11F3OS.C4H8OS.C3H3F3/c1-18-16(19-2,14-11-7-4-8-12-14)15(17)13-9-5-3-6-10-13;1-5(11)3-4-12-6(2)7(8,9)10;1-6(11)2-4-12-5-3-7(8,9)10;1-4(5)2-3-6;1-2-3(4,5)6/h3-12H,1-2H3;6H,3-4H2,1-2H3;2-5H2,1H3;6H,2-3H2,1H3;2H,1H2.
What are the key properties of 2,2-dimethoxy-1,2-diphenylethanone;4-sulfanylbutan-2-one;4-(1,1,1-trifluoropropan-2-ylsulfanyl)butan-2-one;3,3,3-trifluoroprop-1-ene;4-(3,3,3-trifluoropropylsulfanyl)butan-2-one?
2,2-dimethoxy-1,2-diphenylethanone;4-sulfanylbutan-2-one;4-(1,1,1-trifluoropropan-2-ylsulfanyl)butan-2-one;3,3,3-trifluoroprop-1-ene;4-(3,3,3-trifluoropropylsulfanyl)butan-2-one has a molecular weight of 856.98 g/mol, XLogP of 10.95, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethoxy-1,2-diphenylethanone;4-sulfanylbutan-2-one;4-(1,1,1-trifluoropropan-2-ylsulfanyl)butan-2-one;3,3,3-trifluoroprop-1-ene;4-(3,3,3-trifluoropropylsulfanyl)butan-2-one is sourced from PubChem (CID 160502064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).