ethane;4-methylsulfanylaniline;oxolan-2-one

C13H21NO2S — CID 177314744

IUPACethane;4-methylsulfanylaniline;oxolan-2-one
SMILESCC.CSc1ccc(N)cc1.O=C1CCCO1
InChIInChI=1S/C7H9NS.C4H6O2.C2H6/c1-9-7-4-2-6(8)3-5-7;5-4-2-1-3-6-4;1-2/h2-5H,8H2,1H3;1-3H2;1-2H3
InChIKeyPYRTYGNIDNSMFN-UHFFFAOYSA-N
MW255.38 g/mol
LogP3.34
Rot. Bonds1

About ethane;4-methylsulfanylaniline;oxolan-2-one

ethane;4-methylsulfanylaniline;oxolan-2-one (PubChem CID 177314744) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is ethane;4-methylsulfanylaniline;oxolan-2-one.

Molecular Properties

Compound Nameethane;4-methylsulfanylaniline;oxolan-2-one
PubChem CID177314744
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Nameethane;4-methylsulfanylaniline;oxolan-2-one
SMILESCC.CSc1ccc(N)cc1.O=C1CCCO1
InChIInChI=1S/C7H9NS.C4H6O2.C2H6/c1-9-7-4-2-6(8)3-5-7;5-4-2-1-3-6-4;1-2/h2-5H,8H2,1H3;1-3H2;1-2H3
InChIKeyPYRTYGNIDNSMFN-UHFFFAOYSA-N
XLogP3.34
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;4-methylsulfanylaniline;oxolan-2-one?
The IUPAC name of ethane;4-methylsulfanylaniline;oxolan-2-one (CID 177314744) is ethane;4-methylsulfanylaniline;oxolan-2-one.
What is the SMILES notation for ethane;4-methylsulfanylaniline;oxolan-2-one?
The canonical SMILES for ethane;4-methylsulfanylaniline;oxolan-2-one is CC.CSc1ccc(N)cc1.O=C1CCCO1.
What is the InChIKey of ethane;4-methylsulfanylaniline;oxolan-2-one?
The InChIKey is PYRTYGNIDNSMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NS.C4H6O2.C2H6/c1-9-7-4-2-6(8)3-5-7;5-4-2-1-3-6-4;1-2/h2-5H,8H2,1H3;1-3H2;1-2H3.
What are the key properties of ethane;4-methylsulfanylaniline;oxolan-2-one?
ethane;4-methylsulfanylaniline;oxolan-2-one has a molecular weight of 255.38 g/mol, XLogP of 3.34, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methylsulfanylaniline;oxolan-2-one is sourced from PubChem (CID 177314744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).