3-(4-aminophenyl)sulfanyl-4-propan-2-yloxolan-2-one

C13H17NO2S — CID 163996769

IUPAC3-(4-aminophenyl)sulfanyl-4-propan-2-yloxolan-2-one
SMILESCC(C)C1COC(=O)C1Sc1ccc(N)cc1
InChIInChI=1S/C13H17NO2S/c1-8(2)11-7-16-13(15)12(11)17-10-5-3-9(14)4-6-10/h3-6,8,11-12H,7,14H2,1-2H3
InChIKeyUFJCMUXYTHDPBR-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.56
Rot. Bonds3

About 3-(4-aminophenyl)sulfanyl-4-propan-2-yloxolan-2-one

3-(4-aminophenyl)sulfanyl-4-propan-2-yloxolan-2-one (PubChem CID 163996769) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 3-(4-aminophenyl)sulfanyl-4-propan-2-yloxolan-2-one.

Molecular Properties

Compound Name3-(4-aminophenyl)sulfanyl-4-propan-2-yloxolan-2-one
PubChem CID163996769
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name3-(4-aminophenyl)sulfanyl-4-propan-2-yloxolan-2-one
SMILESCC(C)C1COC(=O)C1Sc1ccc(N)cc1
InChIInChI=1S/C13H17NO2S/c1-8(2)11-7-16-13(15)12(11)17-10-5-3-9(14)4-6-10/h3-6,8,11-12H,7,14H2,1-2H3
InChIKeyUFJCMUXYTHDPBR-UHFFFAOYSA-N
XLogP2.56
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3-((4-aminophenyl)sulfanyl)propanoate
CID 14790237
3-(4-Amino-3-fluorophenyl)sulfanyloxolan-2-one
CID 79141901
3-[(2-Aminophenyl)sulfanylmethyl]oxolane-2,5-dione
CID 134972621
Butyl 2-(4-amino-2-fluorophenyl)sulfanylacetate
CID 43303397
3-(4-Amino-2-fluorophenyl)sulfanyloxolan-2-one
CID 43303793
Methyl 4-(4-amino-2-fluorophenyl)sulfanylbutanoate
CID 43378141
Methyl 3-(4-amino-2-fluorophenyl)sulfanylbutanoate
CID 61317626
Methyl 3-(4-amino-2-fluorophenyl)sulfanyl-2-methylpropanoate
CID 61317822
Ethyl 3-(4-amino-2-fluorophenyl)sulfanylpropanoate
CID 61320489
3-(4-Amino-2,6-difluorophenyl)sulfanyloxolan-2-one
CID 61358682
Ethyl 3-(4-amino-2-fluorophenyl)sulfanylbutanoate
CID 61715995
Ethyl 3-(4-amino-2-fluorophenyl)sulfanyl-2-methylpropanoate
CID 61716337

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)sulfanyl-4-propan-2-yloxolan-2-one?
The IUPAC name of 3-(4-aminophenyl)sulfanyl-4-propan-2-yloxolan-2-one (CID 163996769) is 3-(4-aminophenyl)sulfanyl-4-propan-2-yloxolan-2-one.
What is the SMILES notation for 3-(4-aminophenyl)sulfanyl-4-propan-2-yloxolan-2-one?
The canonical SMILES for 3-(4-aminophenyl)sulfanyl-4-propan-2-yloxolan-2-one is CC(C)C1COC(=O)C1Sc1ccc(N)cc1.
What is the InChIKey of 3-(4-aminophenyl)sulfanyl-4-propan-2-yloxolan-2-one?
The InChIKey is UFJCMUXYTHDPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-8(2)11-7-16-13(15)12(11)17-10-5-3-9(14)4-6-10/h3-6,8,11-12H,7,14H2,1-2H3.
What are the key properties of 3-(4-aminophenyl)sulfanyl-4-propan-2-yloxolan-2-one?
3-(4-aminophenyl)sulfanyl-4-propan-2-yloxolan-2-one has a molecular weight of 251.35 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)sulfanyl-4-propan-2-yloxolan-2-one is sourced from PubChem (CID 163996769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).