methylsulfinylmethane;S-phenyl 2-acetamidoethanethioate

C12H17NO3S2 — CID 174894322

IUPACmethylsulfinylmethane;S-phenyl 2-acetamidoethanethioate
SMILESCC(=O)NCC(=O)Sc1ccccc1.CS(C)=O
InChIInChI=1S/C10H11NO2S.C2H6OS/c1-8(12)11-7-10(13)14-9-5-3-2-4-6-9;1-4(2)3/h2-6H,7H2,1H3,(H,11,12);1-2H3
InChIKeyUMNRPVINYSTBTR-UHFFFAOYSA-N
MW287.41 g/mol
LogP1.44
Rot. Bonds3

About methylsulfinylmethane;S-phenyl 2-acetamidoethanethioate

methylsulfinylmethane;S-phenyl 2-acetamidoethanethioate (PubChem CID 174894322) has the molecular formula C12H17NO3S2 and a molecular weight of 287.41 g/mol. Its IUPAC name is methylsulfinylmethane;S-phenyl 2-acetamidoethanethioate.

Molecular Properties

Compound Namemethylsulfinylmethane;S-phenyl 2-acetamidoethanethioate
PubChem CID174894322
Molecular FormulaC12H17NO3S2
Molecular Weight287.41 g/mol
Exact Mass287.06
IUPAC Namemethylsulfinylmethane;S-phenyl 2-acetamidoethanethioate
SMILESCC(=O)NCC(=O)Sc1ccccc1.CS(C)=O
InChIInChI=1S/C10H11NO2S.C2H6OS/c1-8(12)11-7-10(13)14-9-5-3-2-4-6-9;1-4(2)3/h2-6H,7H2,1H3,(H,11,12);1-2H3
InChIKeyUMNRPVINYSTBTR-UHFFFAOYSA-N
XLogP1.44
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

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1-S,8-S-diphenyl octanebis(thioate)
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2-acetamidoacetic acid;1,2,3-trimethylbenzene
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2-acetamidoacetamide;ethane;toluene
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N-[[3-[[3-(acetamidomethyl)phenyl]disulfanyl]phenyl]methyl]acetamide
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N-benzylacetamide;ethanamine
CID 22257034
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CID 175498463

Frequently Asked Questions

What is the IUPAC name of methylsulfinylmethane;S-phenyl 2-acetamidoethanethioate?
The IUPAC name of methylsulfinylmethane;S-phenyl 2-acetamidoethanethioate (CID 174894322) is methylsulfinylmethane;S-phenyl 2-acetamidoethanethioate.
What is the SMILES notation for methylsulfinylmethane;S-phenyl 2-acetamidoethanethioate?
The canonical SMILES for methylsulfinylmethane;S-phenyl 2-acetamidoethanethioate is CC(=O)NCC(=O)Sc1ccccc1.CS(C)=O.
What is the InChIKey of methylsulfinylmethane;S-phenyl 2-acetamidoethanethioate?
The InChIKey is UMNRPVINYSTBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2S.C2H6OS/c1-8(12)11-7-10(13)14-9-5-3-2-4-6-9;1-4(2)3/h2-6H,7H2,1H3,(H,11,12);1-2H3.
What are the key properties of methylsulfinylmethane;S-phenyl 2-acetamidoethanethioate?
methylsulfinylmethane;S-phenyl 2-acetamidoethanethioate has a molecular weight of 287.41 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfinylmethane;S-phenyl 2-acetamidoethanethioate is sourced from PubChem (CID 174894322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).