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

C22H28O4S2 — CID 14188348

IUPAC(3S)-3-(2-methoxyethoxymethoxy)-1,1-bis[(4-methylphenyl)sulfanyl]butan-2-one
SMILESCOCCOCO[C@@H](C)C(=O)C(Sc1ccc(C)cc1)Sc1ccc(C)cc1
InChIInChI=1S/C22H28O4S2/c1-16-5-9-19(10-6-16)27-22(28-20-11-7-17(2)8-12-20)21(23)18(3)26-15-25-14-13-24-4/h5-12,18,22H,13-15H2,1-4H3/t18-/m0/s1
InChIKeyNPYJDMIFLHFVNX-SFHVURJKSA-N
MW420.60 g/mol
LogP5.11
Rot. Bonds12

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

(3S)-3-(2-methoxyethoxymethoxy)-1,1-bis[(4-methylphenyl)sulfanyl]butan-2-one (PubChem CID 14188348) has the molecular formula C22H28O4S2 and a molecular weight of 420.60 g/mol. Its IUPAC name is (3S)-3-(2-methoxyethoxymethoxy)-1,1-bis[(4-methylphenyl)sulfanyl]butan-2-one.

Molecular Properties

Compound Name(3S)-3-(2-methoxyethoxymethoxy)-1,1-bis[(4-methylphenyl)sulfanyl]butan-2-one
PubChem CID14188348
Molecular FormulaC22H28O4S2
Molecular Weight420.60 g/mol
Exact Mass420.14
IUPAC Name(3S)-3-(2-methoxyethoxymethoxy)-1,1-bis[(4-methylphenyl)sulfanyl]butan-2-one
SMILESCOCCOCO[C@@H](C)C(=O)C(Sc1ccc(C)cc1)Sc1ccc(C)cc1
InChIInChI=1S/C22H28O4S2/c1-16-5-9-19(10-6-16)27-22(28-20-11-7-17(2)8-12-20)21(23)18(3)26-15-25-14-13-24-4/h5-12,18,22H,13-15H2,1-4H3/t18-/m0/s1
InChIKeyNPYJDMIFLHFVNX-SFHVURJKSA-N
XLogP5.11
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.60
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4S,5S)-4-[bis[(4-methylphenyl)sulfanyl]methyl]-2,2,5-trimethyl-1,3-dioxolane
CID 14188367
3,3-Diethoxy-1,1-bis(phenylsulfanyl)butan-2-one
CID 13868482
1-[(4R,5R)-2,2-dimethyl-5-[2-[(R)-(4-methylphenyl)sulfinyl]acetyl]-1,3-dioxolan-4-yl]-2-[(R)-(4-methylphenyl)sulfinyl]ethanone
CID 10576026
(3S)-3-(2-methoxyethoxymethoxy)-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one
CID 10957997
1,1-dimethoxy-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-one
CID 11065040
(3S)-3-(2-methoxyethoxymethoxy)-1-[(S)-(4-methylphenyl)sulfinyl]butan-2-one
CID 11758834
1-[(4S,5S)-2,2-dimethyl-5-[2-[(S)-(4-methylphenyl)sulfinyl]acetyl]-1,3-dioxolan-4-yl]-2-[(S)-(4-methylphenyl)sulfinyl]ethanone
CID 11798276
3-(Methoxymethoxy)-1,1-bis[(4-methylphenyl)sulfanyl]propan-2-one
CID 13571459
(3S)-3-hydroxy-1,1-bis[(4-methylphenyl)sulfanyl]butan-2-one
CID 14188352
1,1-Dimethoxy-3-(4-methylphenyl)sulfinylpropan-2-one
CID 21669612
(3S)-1,1-dimethoxy-3-(4-methylphenyl)sulfinylbutan-2-one
CID 23259844
(3R)-1,1-dimethoxy-3-(4-methylphenyl)sulfinylbutan-2-one
CID 23259845

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-methoxyethoxymethoxy)-1,1-bis[(4-methylphenyl)sulfanyl]butan-2-one?
The IUPAC name of (3S)-3-(2-methoxyethoxymethoxy)-1,1-bis[(4-methylphenyl)sulfanyl]butan-2-one (CID 14188348) is (3S)-3-(2-methoxyethoxymethoxy)-1,1-bis[(4-methylphenyl)sulfanyl]butan-2-one.
What is the SMILES notation for (3S)-3-(2-methoxyethoxymethoxy)-1,1-bis[(4-methylphenyl)sulfanyl]butan-2-one?
The canonical SMILES for (3S)-3-(2-methoxyethoxymethoxy)-1,1-bis[(4-methylphenyl)sulfanyl]butan-2-one is COCCOCO[C@@H](C)C(=O)C(Sc1ccc(C)cc1)Sc1ccc(C)cc1.
What is the InChIKey of (3S)-3-(2-methoxyethoxymethoxy)-1,1-bis[(4-methylphenyl)sulfanyl]butan-2-one?
The InChIKey is NPYJDMIFLHFVNX-SFHVURJKSA-N. The full InChI is InChI=1S/C22H28O4S2/c1-16-5-9-19(10-6-16)27-22(28-20-11-7-17(2)8-12-20)21(23)18(3)26-15-25-14-13-24-4/h5-12,18,22H,13-15H2,1-4H3/t18-/m0/s1.
What are the key properties of (3S)-3-(2-methoxyethoxymethoxy)-1,1-bis[(4-methylphenyl)sulfanyl]butan-2-one?
(3S)-3-(2-methoxyethoxymethoxy)-1,1-bis[(4-methylphenyl)sulfanyl]butan-2-one has a molecular weight of 420.60 g/mol, XLogP of 5.11, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-methoxyethoxymethoxy)-1,1-bis[(4-methylphenyl)sulfanyl]butan-2-one is sourced from PubChem (CID 14188348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).