4-(2-aminophenyl)sulfanyl-5-methyloxolan-2-one

C11H13NO2S — CID 580608

IUPAC4-(2-aminophenyl)sulfanyl-5-methyloxolan-2-one
SMILESCC1OC(=O)CC1Sc1ccccc1N
InChIInChI=1S/C11H13NO2S/c1-7-10(6-11(13)14-7)15-9-5-3-2-4-8(9)12/h2-5,7,10H,6,12H2,1H3
InChIKeySFIPKZIYEBTXRH-UHFFFAOYSA-N
MW223.30 g/mol
LogP2.06
Rot. Bonds2

About 4-(2-aminophenyl)sulfanyl-5-methyloxolan-2-one

4-(2-aminophenyl)sulfanyl-5-methyloxolan-2-one (PubChem CID 580608) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is 4-(2-aminophenyl)sulfanyl-5-methyloxolan-2-one.

Molecular Properties

Compound Name4-(2-aminophenyl)sulfanyl-5-methyloxolan-2-one
PubChem CID580608
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name4-(2-aminophenyl)sulfanyl-5-methyloxolan-2-one
SMILESCC1OC(=O)CC1Sc1ccccc1N
InChIInChI=1S/C11H13NO2S/c1-7-10(6-11(13)14-7)15-9-5-3-2-4-8(9)12/h2-5,7,10H,6,12H2,1H3
InChIKeySFIPKZIYEBTXRH-UHFFFAOYSA-N
XLogP2.06
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 52.06
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
2-[(2-Acetoxyeth-yl)sulphonyl]aniline
CID 18430337
Ethyl 2-(6-amino-2,3-difluorophenyl)sulfanylacetate
CID 62531329
3-(4-Amino-3-fluorophenyl)sulfanyloxolan-2-one
CID 79141901
Propan-2-yl 2-(5-amino-2,4-difluorophenyl)sulfanylpentanoate
CID 139689619
Butan-2-yl 2-(5-amino-2,4-difluorophenyl)sulfanylpentanoate
CID 139690218
ethyl (E)-3-(2-aminophenyl)sulfanylprop-2-enoate
CID 12630323
3-(2'-Aminophenylthio)-2,4-pentanedione
CID 14955953
2-[(2-Acetoxyeth-yl)sulphinyl]aniline
CID 129657898
3-[(2-Aminophenyl)sulfanylmethyl]oxolane-2,5-dione
CID 134972621
2-(2-Aminophenyl)sulfanylethyl methyl carbonate
CID 138966592
Propan-2-yl 2-(4-amino-2-fluorophenyl)sulfanylacetate
CID 43303372

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminophenyl)sulfanyl-5-methyloxolan-2-one?
The IUPAC name of 4-(2-aminophenyl)sulfanyl-5-methyloxolan-2-one (CID 580608) is 4-(2-aminophenyl)sulfanyl-5-methyloxolan-2-one.
What is the SMILES notation for 4-(2-aminophenyl)sulfanyl-5-methyloxolan-2-one?
The canonical SMILES for 4-(2-aminophenyl)sulfanyl-5-methyloxolan-2-one is CC1OC(=O)CC1Sc1ccccc1N.
What is the InChIKey of 4-(2-aminophenyl)sulfanyl-5-methyloxolan-2-one?
The InChIKey is SFIPKZIYEBTXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-7-10(6-11(13)14-7)15-9-5-3-2-4-8(9)12/h2-5,7,10H,6,12H2,1H3.
What are the key properties of 4-(2-aminophenyl)sulfanyl-5-methyloxolan-2-one?
4-(2-aminophenyl)sulfanyl-5-methyloxolan-2-one has a molecular weight of 223.30 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminophenyl)sulfanyl-5-methyloxolan-2-one is sourced from PubChem (CID 580608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).