1,2-bis[4-(2-hydroxyethylsulfanyl)phenyl]-2,2-dimethoxyethanone

C20H24O5S2 — CID 59816654

IUPAC1,2-bis[4-(2-hydroxyethylsulfanyl)phenyl]-2,2-dimethoxyethanone
SMILESCOC(OC)(C(=O)c1ccc(SCCO)cc1)c1ccc(SCCO)cc1
InChIInChI=1S/C20H24O5S2/c1-24-20(25-2,16-5-9-18(10-6-16)27-14-12-22)19(23)15-3-7-17(8-4-15)26-13-11-21/h3-10,21-22H,11-14H2,1-2H3
InChIKeyMIKUZBAGYACMRC-UHFFFAOYSA-N
MW408.54 g/mol
LogP3.18
Rot. Bonds11

About 1,2-bis[4-(2-hydroxyethylsulfanyl)phenyl]-2,2-dimethoxyethanone

1,2-bis[4-(2-hydroxyethylsulfanyl)phenyl]-2,2-dimethoxyethanone (PubChem CID 59816654) has the molecular formula C20H24O5S2 and a molecular weight of 408.54 g/mol. Its IUPAC name is 1,2-bis[4-(2-hydroxyethylsulfanyl)phenyl]-2,2-dimethoxyethanone.

Molecular Properties

Compound Name1,2-bis[4-(2-hydroxyethylsulfanyl)phenyl]-2,2-dimethoxyethanone
PubChem CID59816654
Molecular FormulaC20H24O5S2
Molecular Weight408.54 g/mol
Exact Mass408.11
IUPAC Name1,2-bis[4-(2-hydroxyethylsulfanyl)phenyl]-2,2-dimethoxyethanone
SMILESCOC(OC)(C(=O)c1ccc(SCCO)cc1)c1ccc(SCCO)cc1
InChIInChI=1S/C20H24O5S2/c1-24-20(25-2,16-5-9-18(10-6-16)27-14-12-22)19(23)15-3-7-17(8-4-15)26-13-11-21/h3-10,21-22H,11-14H2,1-2H3
InChIKeyMIKUZBAGYACMRC-UHFFFAOYSA-N
XLogP3.18
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(1,1-dimethoxy-2-oxo-2-phenylethyl)phenyl]sulfanylbutane-1-sulfonic acid
CID 59816690
2,2-dimethoxy-2-(4-methylphenyl)-1-(4-methylsulfanylphenyl)ethanone
CID 54425138
bis[4-(2-hydroxyethylsulfanyl)phenyl]methanone
CID 139889222
4-[2,2-dimethoxy-2-(4-methylsulfanylphenyl)acetyl]thiobenzaldehyde
CID 59707975
1-[4-[4-(2,2-dimethoxy-2-phenylacetyl)benzoyl]phenyl]-2,2-dimethoxy-2-phenylethanone
CID 174419072
2,2-dimethoxy-1,2-diphenylethanone;molecular iodine
CID 161260552
4-(2-hydroxyethylsulfanyl)-N-(4-methoxycyclohexyl)benzamide
CID 77090043
2,2-dimethoxy-1,2-bis[4-[2-(oxiran-2-yl)ethoxy]phenyl]ethanone
CID 145297690
2-[4-[2-(4-chlorophenyl)-2,2-dimethoxyacetyl]phenoxy]acetic acid
CID 59816693
benzoic acid;2-phenylsulfanylethanol
CID 71357973
4-[4-(2-hydroxyethylsulfanyl)phenyl]-4-oxobutanoic acid
CID 82165387
2-[4-[4-(2-hydroxyethylsulfanyl)phenyl]phenyl]sulfanylethanol
CID 2192654

Frequently Asked Questions

What is the IUPAC name of 1,2-bis[4-(2-hydroxyethylsulfanyl)phenyl]-2,2-dimethoxyethanone?
The IUPAC name of 1,2-bis[4-(2-hydroxyethylsulfanyl)phenyl]-2,2-dimethoxyethanone (CID 59816654) is 1,2-bis[4-(2-hydroxyethylsulfanyl)phenyl]-2,2-dimethoxyethanone.
What is the SMILES notation for 1,2-bis[4-(2-hydroxyethylsulfanyl)phenyl]-2,2-dimethoxyethanone?
The canonical SMILES for 1,2-bis[4-(2-hydroxyethylsulfanyl)phenyl]-2,2-dimethoxyethanone is COC(OC)(C(=O)c1ccc(SCCO)cc1)c1ccc(SCCO)cc1.
What is the InChIKey of 1,2-bis[4-(2-hydroxyethylsulfanyl)phenyl]-2,2-dimethoxyethanone?
The InChIKey is MIKUZBAGYACMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O5S2/c1-24-20(25-2,16-5-9-18(10-6-16)27-14-12-22)19(23)15-3-7-17(8-4-15)26-13-11-21/h3-10,21-22H,11-14H2,1-2H3.
What are the key properties of 1,2-bis[4-(2-hydroxyethylsulfanyl)phenyl]-2,2-dimethoxyethanone?
1,2-bis[4-(2-hydroxyethylsulfanyl)phenyl]-2,2-dimethoxyethanone has a molecular weight of 408.54 g/mol, XLogP of 3.18, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[4-(2-hydroxyethylsulfanyl)phenyl]-2,2-dimethoxyethanone is sourced from PubChem (CID 59816654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).