(3S)-1,1-bis[(4-methylphenyl)sulfanyl]-3-phenylmethoxybutan-2-one

C25H26O2S2 — CID 14188346

IUPAC(3S)-1,1-bis[(4-methylphenyl)sulfanyl]-3-phenylmethoxybutan-2-one
SMILESCc1ccc(SC(Sc2ccc(C)cc2)C(=O)[C@H](C)OCc2ccccc2)cc1
InChIInChI=1S/C25H26O2S2/c1-18-9-13-22(14-10-18)28-25(29-23-15-11-19(2)12-16-23)24(26)20(3)27-17-21-7-5-4-6-8-21/h4-16,20,25H,17H2,1-3H3/t20-/m0/s1
InChIKeyVGMQUBXFFZKHPS-FQEVSTJZSA-N
MW422.62 g/mol
LogP6.69
Rot. Bonds9

About (3S)-1,1-bis[(4-methylphenyl)sulfanyl]-3-phenylmethoxybutan-2-one

(3S)-1,1-bis[(4-methylphenyl)sulfanyl]-3-phenylmethoxybutan-2-one (PubChem CID 14188346) has the molecular formula C25H26O2S2 and a molecular weight of 422.62 g/mol. Its IUPAC name is (3S)-1,1-bis[(4-methylphenyl)sulfanyl]-3-phenylmethoxybutan-2-one.

Molecular Properties

Compound Name(3S)-1,1-bis[(4-methylphenyl)sulfanyl]-3-phenylmethoxybutan-2-one
PubChem CID14188346
Molecular FormulaC25H26O2S2
Molecular Weight422.62 g/mol
Exact Mass422.14
IUPAC Name(3S)-1,1-bis[(4-methylphenyl)sulfanyl]-3-phenylmethoxybutan-2-one
SMILESCc1ccc(SC(Sc2ccc(C)cc2)C(=O)[C@H](C)OCc2ccccc2)cc1
InChIInChI=1S/C25H26O2S2/c1-18-9-13-22(14-10-18)28-25(29-23-15-11-19(2)12-16-23)24(26)20(3)27-17-21-7-5-4-6-8-21/h4-16,20,25H,17H2,1-3H3/t20-/m0/s1
InChIKeyVGMQUBXFFZKHPS-FQEVSTJZSA-N
XLogP6.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.62
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,2-Bis(phenylmethoxy)-3-phenylthiopropane
CID 4573537
[(2-Ethoxy-2-phenylethyl)sulfanyl]benzene
CID 13207462
(3R)-1,1-bis[(4-methylphenyl)sulfanyl]-3-phenyl-3-trimethylsilyloxypropan-2-one
CID 14813334
[2-(4-Methylphenyl)sulfanyl-2-oxo-1-phenylethyl] acetate
CID 134907614
1-Phenylmethoxy-3-phenylsulfanylpropan-2-one
CID 22905766
3-Oxo-4-phenylmethoxy-2-phenylsulfanylbutanal
CID 86145002
Benzyl 2-(4-methylphenyl)sulfanyl-2-phenylacetate
CID 132093030
4-Methylthiobenzyl ether
CID 139755636
1-[(2S)-3,3-difluoro-3-phenyl-2-phenylmethoxypropyl]sulfinyl-4-methylbenzene
CID 101624772
(2R,3R,4R,5R,6S)-3-fluoro-2-methyl-6-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxane
CID 137498532
Ethanethioic acid, (phenylmethoxy)-, S-phenyl ester
CID 10355167
1-Methyl-4-(2-phenyl-2-phenylmethoxyethyl)sulfanylbenzene
CID 10616738

Frequently Asked Questions

What is the IUPAC name of (3S)-1,1-bis[(4-methylphenyl)sulfanyl]-3-phenylmethoxybutan-2-one?
The IUPAC name of (3S)-1,1-bis[(4-methylphenyl)sulfanyl]-3-phenylmethoxybutan-2-one (CID 14188346) is (3S)-1,1-bis[(4-methylphenyl)sulfanyl]-3-phenylmethoxybutan-2-one.
What is the SMILES notation for (3S)-1,1-bis[(4-methylphenyl)sulfanyl]-3-phenylmethoxybutan-2-one?
The canonical SMILES for (3S)-1,1-bis[(4-methylphenyl)sulfanyl]-3-phenylmethoxybutan-2-one is Cc1ccc(SC(Sc2ccc(C)cc2)C(=O)[C@H](C)OCc2ccccc2)cc1.
What is the InChIKey of (3S)-1,1-bis[(4-methylphenyl)sulfanyl]-3-phenylmethoxybutan-2-one?
The InChIKey is VGMQUBXFFZKHPS-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H26O2S2/c1-18-9-13-22(14-10-18)28-25(29-23-15-11-19(2)12-16-23)24(26)20(3)27-17-21-7-5-4-6-8-21/h4-16,20,25H,17H2,1-3H3/t20-/m0/s1.
What are the key properties of (3S)-1,1-bis[(4-methylphenyl)sulfanyl]-3-phenylmethoxybutan-2-one?
(3S)-1,1-bis[(4-methylphenyl)sulfanyl]-3-phenylmethoxybutan-2-one has a molecular weight of 422.62 g/mol, XLogP of 6.69, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,1-bis[(4-methylphenyl)sulfanyl]-3-phenylmethoxybutan-2-one is sourced from PubChem (CID 14188346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).