(Z)-3-[dihydroxy(methyl)-λ4-sulfanyl]oxy-1-N-methylprop-1-ene-1,2-diamine;ethane

C7H20N2O3S — CID 145275390

IUPAC(Z)-3-[dihydroxy(methyl)-λ4-sulfanyl]oxy-1-N-methylprop-1-ene-1,2-diamine;ethane
SMILESCC.CN/C=C(\N)COS(C)(O)O
InChIInChI=1S/C5H14N2O3S.C2H6/c1-7-3-5(6)4-10-11(2,8)9;1-2/h3,7-9H,4,6H2,1-2H3;1-2H3/b5-3-;
InChIKeyXNYUQVOLJXVMDS-FBZPGIPVSA-N
MW212.31 g/mol
LogP1.34
Rot. Bonds4

About (Z)-3-[dihydroxy(methyl)-λ4-sulfanyl]oxy-1-N-methylprop-1-ene-1,2-diamine;ethane

(Z)-3-[dihydroxy(methyl)-λ4-sulfanyl]oxy-1-N-methylprop-1-ene-1,2-diamine;ethane (PubChem CID 145275390) has the molecular formula C7H20N2O3S and a molecular weight of 212.31 g/mol. Its IUPAC name is (Z)-3-[dihydroxy(methyl)-λ4-sulfanyl]oxy-1-N-methylprop-1-ene-1,2-diamine;ethane.

Molecular Properties

Compound Name(Z)-3-[dihydroxy(methyl)-λ4-sulfanyl]oxy-1-N-methylprop-1-ene-1,2-diamine;ethane
PubChem CID145275390
Molecular FormulaC7H20N2O3S
Molecular Weight212.31 g/mol
Exact Mass212.12
IUPAC Name(Z)-3-[dihydroxy(methyl)-λ4-sulfanyl]oxy-1-N-methylprop-1-ene-1,2-diamine;ethane
SMILESCC.CN/C=C(\N)COS(C)(O)O
InChIInChI=1S/C5H14N2O3S.C2H6/c1-7-3-5(6)4-10-11(2,8)9;1-2/h3,7-9H,4,6H2,1-2H3;1-2H3/b5-3-;
InChIKeyXNYUQVOLJXVMDS-FBZPGIPVSA-N
XLogP1.34
TPSA87.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

ethane;(Z)-1-N-methylbut-1-ene-1,2,4-triamine
CID 142951523
(Z)-3-[(Z)-2-amino-3-(5-methylhexylamino)prop-2-enoxy]-1-N-(5-methylhexyl)prop-1-ene-1,2-diamine
CID 145206770
(E)-3-amino-1-chloro-4-(methylamino)but-3-en-1-ol
CID 138528267
ethane;methanesulfonic acid
CID 87194848
ethane;N-methylformamide;sulfuric acid
CID 175117492
butane-1,4-diamine;methanesulfonic acid
CID 160759082
3-[(Z)-2-amino-3-(methylamino)prop-2-enoxy]-N,5-dimethyl-4-propoxybenzamide
CID 145316338
(E)-1-ethoxy-N,N'-dimethylethene-1,2-diamine
CID 167034906
O-ethylhydroxylamine;methanesulfonic acid
CID 172739815
N,N'-bis[(Z)-2-aminobut-2-enyl]dodecane-1,12-diamine
CID 88714609
ethane-1,2-diamine;methanesulfonic acid
CID 161046577
ethane;(Z)-4-methoxy-3-(methylamino)but-2-enamide
CID 178170562

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[dihydroxy(methyl)-λ4-sulfanyl]oxy-1-N-methylprop-1-ene-1,2-diamine;ethane?
The IUPAC name of (Z)-3-[dihydroxy(methyl)-λ4-sulfanyl]oxy-1-N-methylprop-1-ene-1,2-diamine;ethane (CID 145275390) is (Z)-3-[dihydroxy(methyl)-λ4-sulfanyl]oxy-1-N-methylprop-1-ene-1,2-diamine;ethane.
What is the SMILES notation for (Z)-3-[dihydroxy(methyl)-λ4-sulfanyl]oxy-1-N-methylprop-1-ene-1,2-diamine;ethane?
The canonical SMILES for (Z)-3-[dihydroxy(methyl)-λ4-sulfanyl]oxy-1-N-methylprop-1-ene-1,2-diamine;ethane is CC.CN/C=C(\N)COS(C)(O)O.
What is the InChIKey of (Z)-3-[dihydroxy(methyl)-λ4-sulfanyl]oxy-1-N-methylprop-1-ene-1,2-diamine;ethane?
The InChIKey is XNYUQVOLJXVMDS-FBZPGIPVSA-N. The full InChI is InChI=1S/C5H14N2O3S.C2H6/c1-7-3-5(6)4-10-11(2,8)9;1-2/h3,7-9H,4,6H2,1-2H3;1-2H3/b5-3-;.
What are the key properties of (Z)-3-[dihydroxy(methyl)-λ4-sulfanyl]oxy-1-N-methylprop-1-ene-1,2-diamine;ethane?
(Z)-3-[dihydroxy(methyl)-λ4-sulfanyl]oxy-1-N-methylprop-1-ene-1,2-diamine;ethane has a molecular weight of 212.31 g/mol, XLogP of 1.34, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[dihydroxy(methyl)-λ4-sulfanyl]oxy-1-N-methylprop-1-ene-1,2-diamine;ethane is sourced from PubChem (CID 145275390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).