(Z)-3-(1,1-dihydroxythian-4-yl)imino-2-methylprop-1-en-1-amine

C9H18N2O2S — CID 170573857

IUPAC(Z)-3-(1,1-dihydroxythian-4-yl)imino-2-methylprop-1-en-1-amine
SMILESCC(=C/N)/C=N/C1CCS(O)(O)CC1
InChIInChI=1S/C9H18N2O2S/c1-8(6-10)7-11-9-2-4-14(12,13)5-3-9/h6-7,9,12-13H,2-5,10H2,1H3/b8-6-,11-7+
InChIKeyGCHYNPRMYZICRJ-FAWHLJIPSA-N
MW218.32 g/mol
LogP1.83
Rot. Bonds2

About (Z)-3-(1,1-dihydroxythian-4-yl)imino-2-methylprop-1-en-1-amine

(Z)-3-(1,1-dihydroxythian-4-yl)imino-2-methylprop-1-en-1-amine (PubChem CID 170573857) has the molecular formula C9H18N2O2S and a molecular weight of 218.32 g/mol. Its IUPAC name is (Z)-3-(1,1-dihydroxythian-4-yl)imino-2-methylprop-1-en-1-amine.

Molecular Properties

Compound Name(Z)-3-(1,1-dihydroxythian-4-yl)imino-2-methylprop-1-en-1-amine
PubChem CID170573857
Molecular FormulaC9H18N2O2S
Molecular Weight218.32 g/mol
Exact Mass218.11
IUPAC Name(Z)-3-(1,1-dihydroxythian-4-yl)imino-2-methylprop-1-en-1-amine
SMILESCC(=C/N)/C=N/C1CCS(O)(O)CC1
InChIInChI=1S/C9H18N2O2S/c1-8(6-10)7-11-9-2-4-14(12,13)5-3-9/h6-7,9,12-13H,2-5,10H2,1H3/b8-6-,11-7+
InChIKeyGCHYNPRMYZICRJ-FAWHLJIPSA-N
XLogP1.83
TPSA78.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (Z)-3-(1,1-dihydroxythian-4-yl)imino-2-methylprop-1-en-1-amine 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 (Z)-3-(1,1-dihydroxythian-4-yl)imino-2-methylprop-1-en-1-amine?
The IUPAC name of (Z)-3-(1,1-dihydroxythian-4-yl)imino-2-methylprop-1-en-1-amine (CID 170573857) is (Z)-3-(1,1-dihydroxythian-4-yl)imino-2-methylprop-1-en-1-amine.
What is the SMILES notation for (Z)-3-(1,1-dihydroxythian-4-yl)imino-2-methylprop-1-en-1-amine?
The canonical SMILES for (Z)-3-(1,1-dihydroxythian-4-yl)imino-2-methylprop-1-en-1-amine is CC(=C/N)/C=N/C1CCS(O)(O)CC1.
What is the InChIKey of (Z)-3-(1,1-dihydroxythian-4-yl)imino-2-methylprop-1-en-1-amine?
The InChIKey is GCHYNPRMYZICRJ-FAWHLJIPSA-N. The full InChI is InChI=1S/C9H18N2O2S/c1-8(6-10)7-11-9-2-4-14(12,13)5-3-9/h6-7,9,12-13H,2-5,10H2,1H3/b8-6-,11-7+.
What are the key properties of (Z)-3-(1,1-dihydroxythian-4-yl)imino-2-methylprop-1-en-1-amine?
(Z)-3-(1,1-dihydroxythian-4-yl)imino-2-methylprop-1-en-1-amine has a molecular weight of 218.32 g/mol, XLogP of 1.83, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1,1-dihydroxythian-4-yl)imino-2-methylprop-1-en-1-amine is sourced from PubChem (CID 170573857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).