bis[4-(oxiran-2-ylmethylsulfanyl)phenyl]methanone

C19H18O3S2 — CID 170154353

IUPACbis[4-(oxiran-2-ylmethylsulfanyl)phenyl]methanone
SMILESO=C(c1ccc(SCC2CO2)cc1)c1ccc(SCC2CO2)cc1
InChIInChI=1S/C19H18O3S2/c20-19(13-1-5-17(6-2-13)23-11-15-9-21-15)14-3-7-18(8-4-14)24-12-16-10-22-16/h1-8,15-16H,9-12H2
InChIKeyGYYHWLSYJHJVHD-UHFFFAOYSA-N
MW358.48 g/mol
LogP3.90
Rot. Bonds8

About bis[4-(oxiran-2-ylmethylsulfanyl)phenyl]methanone

bis[4-(oxiran-2-ylmethylsulfanyl)phenyl]methanone (PubChem CID 170154353) has the molecular formula C19H18O3S2 and a molecular weight of 358.48 g/mol. Its IUPAC name is bis[4-(oxiran-2-ylmethylsulfanyl)phenyl]methanone.

Molecular Properties

Compound Namebis[4-(oxiran-2-ylmethylsulfanyl)phenyl]methanone
PubChem CID170154353
Molecular FormulaC19H18O3S2
Molecular Weight358.48 g/mol
Exact Mass358.07
IUPAC Namebis[4-(oxiran-2-ylmethylsulfanyl)phenyl]methanone
SMILESO=C(c1ccc(SCC2CO2)cc1)c1ccc(SCC2CO2)cc1
InChIInChI=1S/C19H18O3S2/c20-19(13-1-5-17(6-2-13)23-11-15-9-21-15)14-3-7-18(8-4-14)24-12-16-10-22-16/h1-8,15-16H,9-12H2
InChIKeyGYYHWLSYJHJVHD-UHFFFAOYSA-N
XLogP3.90
TPSA42.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

bis[4-(2-hydroxyethylsulfanyl)phenyl]methanone
CID 139889222
S-(oxiran-2-ylmethyl) benzenecarbothioate
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CID 88906304
4-(oxolan-2-ylmethylsulfanyl)aniline
CID 43299447
4-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]benzoic acid
CID 66361709
bis(4-but-3-enylsulfanylphenyl)methanone
CID 176793192
[4-(1,3-dioxolan-2-yl)phenyl]-(4-methylsulfanylphenyl)methanone
CID 24726715
4-(oxan-2-ylmethylsulfanyl)aniline
CID 43299346
2,3-dihydro-1,4-benzodioxin-6-yl-(4-ethylsulfanylphenyl)methanone
CID 106848083
3-methylidene-5-[[4-[4-[(4-methylidene-5-oxooxolan-2-yl)methyl]benzoyl]phenyl]methyl]oxolan-2-one
CID 121308991
2-[(4-phenylphenyl)sulfanylmethyl]oxolane
CID 60518989
2-amino-5-(oxolan-2-ylmethylsulfanyl)benzamide
CID 106495136

Frequently Asked Questions

What is the IUPAC name of bis[4-(oxiran-2-ylmethylsulfanyl)phenyl]methanone?
The IUPAC name of bis[4-(oxiran-2-ylmethylsulfanyl)phenyl]methanone (CID 170154353) is bis[4-(oxiran-2-ylmethylsulfanyl)phenyl]methanone.
What is the SMILES notation for bis[4-(oxiran-2-ylmethylsulfanyl)phenyl]methanone?
The canonical SMILES for bis[4-(oxiran-2-ylmethylsulfanyl)phenyl]methanone is O=C(c1ccc(SCC2CO2)cc1)c1ccc(SCC2CO2)cc1.
What is the InChIKey of bis[4-(oxiran-2-ylmethylsulfanyl)phenyl]methanone?
The InChIKey is GYYHWLSYJHJVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O3S2/c20-19(13-1-5-17(6-2-13)23-11-15-9-21-15)14-3-7-18(8-4-14)24-12-16-10-22-16/h1-8,15-16H,9-12H2.
What are the key properties of bis[4-(oxiran-2-ylmethylsulfanyl)phenyl]methanone?
bis[4-(oxiran-2-ylmethylsulfanyl)phenyl]methanone has a molecular weight of 358.48 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(oxiran-2-ylmethylsulfanyl)phenyl]methanone is sourced from PubChem (CID 170154353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).