ethane;N-[4-[4-(thiiran-2-ylmethylsulfanyl)phenoxy]phenyl]acetamide

C19H23NO2S2 — CID 145049440

IUPACethane;N-[4-[4-(thiiran-2-ylmethylsulfanyl)phenoxy]phenyl]acetamide
SMILESCC.CC(=O)Nc1ccc(Oc2ccc(SCC3CS3)cc2)cc1
InChIInChI=1S/C17H17NO2S2.C2H6/c1-12(19)18-13-2-4-14(5-3-13)20-15-6-8-16(9-7-15)21-10-17-11-22-17;1-2/h2-9,17H,10-11H2,1H3,(H,18,19);1-2H3
InChIKeyXITDMSZWHHTTRK-UHFFFAOYSA-N
MW361.53 g/mol
LogP5.67
Rot. Bonds6

About ethane;N-[4-[4-(thiiran-2-ylmethylsulfanyl)phenoxy]phenyl]acetamide

ethane;N-[4-[4-(thiiran-2-ylmethylsulfanyl)phenoxy]phenyl]acetamide (PubChem CID 145049440) has the molecular formula C19H23NO2S2 and a molecular weight of 361.53 g/mol. Its IUPAC name is ethane;N-[4-[4-(thiiran-2-ylmethylsulfanyl)phenoxy]phenyl]acetamide.

Molecular Properties

Compound Nameethane;N-[4-[4-(thiiran-2-ylmethylsulfanyl)phenoxy]phenyl]acetamide
PubChem CID145049440
Molecular FormulaC19H23NO2S2
Molecular Weight361.53 g/mol
Exact Mass361.12
IUPAC Nameethane;N-[4-[4-(thiiran-2-ylmethylsulfanyl)phenoxy]phenyl]acetamide
SMILESCC.CC(=O)Nc1ccc(Oc2ccc(SCC3CS3)cc2)cc1
InChIInChI=1S/C17H17NO2S2.C2H6/c1-12(19)18-13-2-4-14(5-3-13)20-15-6-8-16(9-7-15)21-10-17-11-22-17;1-2/h2-9,17H,10-11H2,1H3,(H,18,19);1-2H3
InChIKeyXITDMSZWHHTTRK-UHFFFAOYSA-N
XLogP5.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.53
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(piperidin-4-ylmethylsulfanyl)phenyl]acetamide
CID 82303870
2-[(4-methylphenyl)sulfanylmethyl]thiirane
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CID 117033086
N-[4-(pyrrolidin-2-ylmethylsulfanyl)phenyl]acetamide
CID 82297605
N-(4-pyridin-4-yloxyphenyl)acetamide
CID 49363593
N-[4-(2-hydroxyethylsulfanyl)phenyl]acetamide
CID 611088
2-(4-acetamidophenyl)sulfanylethyl acetate
CID 71349184
N-[4-(4-nitrophenoxy)phenyl]acetamide
CID 139084350
N-[4-(2-sulfanylethylsulfanyl)phenyl]acetamide
CID 117033736
N-[4-(4-ethoxyphenoxy)phenyl]cyclopropanecarboxamide
CID 2446885
propan-2-yl N-[4-[4-[4-(4-acetamidophenoxy)phenyl]sulfanylphenoxy]phenyl]ethanimidate
CID 122580087
N-[4-[3-(4-nitrophenoxy)propylsulfanyl]phenyl]acetamide
CID 60529148

Frequently Asked Questions

What is the IUPAC name of ethane;N-[4-[4-(thiiran-2-ylmethylsulfanyl)phenoxy]phenyl]acetamide?
The IUPAC name of ethane;N-[4-[4-(thiiran-2-ylmethylsulfanyl)phenoxy]phenyl]acetamide (CID 145049440) is ethane;N-[4-[4-(thiiran-2-ylmethylsulfanyl)phenoxy]phenyl]acetamide.
What is the SMILES notation for ethane;N-[4-[4-(thiiran-2-ylmethylsulfanyl)phenoxy]phenyl]acetamide?
The canonical SMILES for ethane;N-[4-[4-(thiiran-2-ylmethylsulfanyl)phenoxy]phenyl]acetamide is CC.CC(=O)Nc1ccc(Oc2ccc(SCC3CS3)cc2)cc1.
What is the InChIKey of ethane;N-[4-[4-(thiiran-2-ylmethylsulfanyl)phenoxy]phenyl]acetamide?
The InChIKey is XITDMSZWHHTTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S2.C2H6/c1-12(19)18-13-2-4-14(5-3-13)20-15-6-8-16(9-7-15)21-10-17-11-22-17;1-2/h2-9,17H,10-11H2,1H3,(H,18,19);1-2H3.
What are the key properties of ethane;N-[4-[4-(thiiran-2-ylmethylsulfanyl)phenoxy]phenyl]acetamide?
ethane;N-[4-[4-(thiiran-2-ylmethylsulfanyl)phenoxy]phenyl]acetamide has a molecular weight of 361.53 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[4-[4-(thiiran-2-ylmethylsulfanyl)phenoxy]phenyl]acetamide is sourced from PubChem (CID 145049440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).