4-methylsulfanyl-2,3-bis(oxolan-2-yl)aniline;dihydrochloride

C15H23Cl2NO2S — CID 70553754

IUPAC4-methylsulfanyl-2,3-bis(oxolan-2-yl)aniline;dihydrochloride
SMILESCSc1ccc(N)c(C2CCCO2)c1C1CCCO1.Cl.Cl
InChIInChI=1S/C15H21NO2S.2ClH/c1-19-13-7-6-10(16)14(11-4-2-8-17-11)15(13)12-5-3-9-18-12;;/h6-7,11-12H,2-5,8-9,16H2,1H3;2*1H
InChIKeyXGLYDLKRMJLQGO-UHFFFAOYSA-N
MW352.33 g/mol
LogP4.54
Rot. Bonds3

About 4-methylsulfanyl-2,3-bis(oxolan-2-yl)aniline;dihydrochloride

4-methylsulfanyl-2,3-bis(oxolan-2-yl)aniline;dihydrochloride (PubChem CID 70553754) has the molecular formula C15H23Cl2NO2S and a molecular weight of 352.33 g/mol. Its IUPAC name is 4-methylsulfanyl-2,3-bis(oxolan-2-yl)aniline;dihydrochloride.

Molecular Properties

Compound Name4-methylsulfanyl-2,3-bis(oxolan-2-yl)aniline;dihydrochloride
PubChem CID70553754
Molecular FormulaC15H23Cl2NO2S
Molecular Weight352.33 g/mol
Exact Mass351.08
IUPAC Name4-methylsulfanyl-2,3-bis(oxolan-2-yl)aniline;dihydrochloride
SMILESCSc1ccc(N)c(C2CCCO2)c1C1CCCO1.Cl.Cl
InChIInChI=1S/C15H21NO2S.2ClH/c1-19-13-7-6-10(16)14(11-4-2-8-17-11)15(13)12-5-3-9-18-12;;/h6-7,11-12H,2-5,8-9,16H2,1H3;2*1H
InChIKeyXGLYDLKRMJLQGO-UHFFFAOYSA-N
XLogP4.54
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.33
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-methylsulfanyl-2,3-bis(oxolan-2-yl)aniline;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2,3-bis(oxolan-2-yl)aniline;dihydrochloride?
The IUPAC name of 4-methylsulfanyl-2,3-bis(oxolan-2-yl)aniline;dihydrochloride (CID 70553754) is 4-methylsulfanyl-2,3-bis(oxolan-2-yl)aniline;dihydrochloride.
What is the SMILES notation for 4-methylsulfanyl-2,3-bis(oxolan-2-yl)aniline;dihydrochloride?
The canonical SMILES for 4-methylsulfanyl-2,3-bis(oxolan-2-yl)aniline;dihydrochloride is CSc1ccc(N)c(C2CCCO2)c1C1CCCO1.Cl.Cl.
What is the InChIKey of 4-methylsulfanyl-2,3-bis(oxolan-2-yl)aniline;dihydrochloride?
The InChIKey is XGLYDLKRMJLQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S.2ClH/c1-19-13-7-6-10(16)14(11-4-2-8-17-11)15(13)12-5-3-9-18-12;;/h6-7,11-12H,2-5,8-9,16H2,1H3;2*1H.
What are the key properties of 4-methylsulfanyl-2,3-bis(oxolan-2-yl)aniline;dihydrochloride?
4-methylsulfanyl-2,3-bis(oxolan-2-yl)aniline;dihydrochloride has a molecular weight of 352.33 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2,3-bis(oxolan-2-yl)aniline;dihydrochloride is sourced from PubChem (CID 70553754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).