actinium;3-[[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]amino]-2-methyl-3-oxopropane-1-thiolate

C10H21AcN2O2S- — CID 59886326

IUPACactinium;3-[[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]amino]-2-methyl-3-oxopropane-1-thiolate
SMILESCC(C[S-])C(=O)N[C@@H](C)[C@H](O)CN(C)C.[Ac]
InChIInChI=1S/C10H22N2O2S.Ac/c1-7(6-15)10(14)11-8(2)9(13)5-12(3)4;/h7-9,13,15H,5-6H2,1-4H3,(H,11,14);/p-1/t7?,8-,9+;/m0./s1
InChIKeyUOEXSVVLHPHDSL-ZKKFVHNYSA-M
MW460.36 g/mol
LogP-0.40
Rot. Bonds6

About actinium;3-[[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]amino]-2-methyl-3-oxopropane-1-thiolate

actinium;3-[[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]amino]-2-methyl-3-oxopropane-1-thiolate (PubChem CID 59886326) has the molecular formula C10H21AcN2O2S- and a molecular weight of 460.36 g/mol. Its IUPAC name is actinium;3-[[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]amino]-2-methyl-3-oxopropane-1-thiolate.

Molecular Properties

Compound Nameactinium;3-[[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]amino]-2-methyl-3-oxopropane-1-thiolate
PubChem CID59886326
Molecular FormulaC10H21AcN2O2S-
Molecular Weight460.36 g/mol
Exact Mass460.16
IUPAC Nameactinium;3-[[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]amino]-2-methyl-3-oxopropane-1-thiolate
SMILESCC(C[S-])C(=O)N[C@@H](C)[C@H](O)CN(C)C.[Ac]
InChIInChI=1S/C10H22N2O2S.Ac/c1-7(6-15)10(14)11-8(2)9(13)5-12(3)4;/h7-9,13,15H,5-6H2,1-4H3,(H,11,14);/p-1/t7?,8-,9+;/m0./s1
InChIKeyUOEXSVVLHPHDSL-ZKKFVHNYSA-M
XLogP-0.40
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.36
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of actinium;3-[[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]amino]-2-methyl-3-oxopropane-1-thiolate?
The IUPAC name of actinium;3-[[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]amino]-2-methyl-3-oxopropane-1-thiolate (CID 59886326) is actinium;3-[[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]amino]-2-methyl-3-oxopropane-1-thiolate.
What is the SMILES notation for actinium;3-[[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]amino]-2-methyl-3-oxopropane-1-thiolate?
The canonical SMILES for actinium;3-[[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]amino]-2-methyl-3-oxopropane-1-thiolate is CC(C[S-])C(=O)N[C@@H](C)[C@H](O)CN(C)C.[Ac].
What is the InChIKey of actinium;3-[[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]amino]-2-methyl-3-oxopropane-1-thiolate?
The InChIKey is UOEXSVVLHPHDSL-ZKKFVHNYSA-M. The full InChI is InChI=1S/C10H22N2O2S.Ac/c1-7(6-15)10(14)11-8(2)9(13)5-12(3)4;/h7-9,13,15H,5-6H2,1-4H3,(H,11,14);/p-1/t7?,8-,9+;/m0./s1.
What are the key properties of actinium;3-[[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]amino]-2-methyl-3-oxopropane-1-thiolate?
actinium;3-[[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]amino]-2-methyl-3-oxopropane-1-thiolate has a molecular weight of 460.36 g/mol, XLogP of -0.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;3-[[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]amino]-2-methyl-3-oxopropane-1-thiolate is sourced from PubChem (CID 59886326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).