2-(4-hydroxyphenyl)sulfanyl-N-(2-oxothiolan-3-yl)acetamide

C12H13NO3S2 — CID 71873084

IUPAC2-(4-hydroxyphenyl)sulfanyl-N-(2-oxothiolan-3-yl)acetamide
SMILESO=C(CSc1ccc(O)cc1)NC1CCSC1=O
InChIInChI=1S/C12H13NO3S2/c14-8-1-3-9(4-2-8)18-7-11(15)13-10-5-6-17-12(10)16/h1-4,10,14H,5-7H2,(H,13,15)
InChIKeyWEBWGTNBIKPHEQ-UHFFFAOYSA-N
MW283.37 g/mol
LogP1.63
Rot. Bonds4

About 2-(4-hydroxyphenyl)sulfanyl-N-(2-oxothiolan-3-yl)acetamide

2-(4-hydroxyphenyl)sulfanyl-N-(2-oxothiolan-3-yl)acetamide (PubChem CID 71873084) has the molecular formula C12H13NO3S2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)sulfanyl-N-(2-oxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-(4-hydroxyphenyl)sulfanyl-N-(2-oxothiolan-3-yl)acetamide
PubChem CID71873084
Molecular FormulaC12H13NO3S2
Molecular Weight283.37 g/mol
Exact Mass283.03
IUPAC Name2-(4-hydroxyphenyl)sulfanyl-N-(2-oxothiolan-3-yl)acetamide
SMILESO=C(CSc1ccc(O)cc1)NC1CCSC1=O
InChIInChI=1S/C12H13NO3S2/c14-8-1-3-9(4-2-8)18-7-11(15)13-10-5-6-17-12(10)16/h1-4,10,14H,5-7H2,(H,13,15)
InChIKeyWEBWGTNBIKPHEQ-UHFFFAOYSA-N
XLogP1.63
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]sulfanyl-N-(2-oxothiolan-3-yl)acetamide
CID 71316399
2-[(5-methyl-2-pyridinyl)sulfanyl]-N-[(3S)-2-oxothiolan-3-yl]acetamide
CID 124607487
N-(3,4-dihydro-2H-thiochromen-4-yl)-2-(4-fluorophenyl)sulfanylacetamide
CID 18193181
N-(1-cyclopropylethyl)-2-(4-hydroxyphenyl)sulfanylacetamide
CID 47477183
2-(4-fluorophenyl)-N-[(3R)-2-oxothiolan-3-yl]acetamide
CID 798537
2-(1,3-dioxoisoindol-2-yl)-N-(2-oxothiolan-3-yl)acetamide
CID 2904820
1,3-bis(2-oxothiolan-3-yl)urea
CID 110189672
propan-2-yl 2-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]sulfanylacetate
CID 129318624
3-methyl-N-(2-oxothiolan-3-yl)but-3-enamide
CID 144639488
2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-2-oxothiolan-3-yl]acetamide
CID 96510597
2-phenylsulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 2707705
bis(N'-acetyl-2-(4-hydroxyphenyl)sulfanylacetohydrazide);ethene
CID 91553556

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)sulfanyl-N-(2-oxothiolan-3-yl)acetamide?
The IUPAC name of 2-(4-hydroxyphenyl)sulfanyl-N-(2-oxothiolan-3-yl)acetamide (CID 71873084) is 2-(4-hydroxyphenyl)sulfanyl-N-(2-oxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-(4-hydroxyphenyl)sulfanyl-N-(2-oxothiolan-3-yl)acetamide?
The canonical SMILES for 2-(4-hydroxyphenyl)sulfanyl-N-(2-oxothiolan-3-yl)acetamide is O=C(CSc1ccc(O)cc1)NC1CCSC1=O.
What is the InChIKey of 2-(4-hydroxyphenyl)sulfanyl-N-(2-oxothiolan-3-yl)acetamide?
The InChIKey is WEBWGTNBIKPHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S2/c14-8-1-3-9(4-2-8)18-7-11(15)13-10-5-6-17-12(10)16/h1-4,10,14H,5-7H2,(H,13,15).
What are the key properties of 2-(4-hydroxyphenyl)sulfanyl-N-(2-oxothiolan-3-yl)acetamide?
2-(4-hydroxyphenyl)sulfanyl-N-(2-oxothiolan-3-yl)acetamide has a molecular weight of 283.37 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyphenyl)sulfanyl-N-(2-oxothiolan-3-yl)acetamide is sourced from PubChem (CID 71873084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).