2-[amino(methyl)amino]-2,3-dihydro-1H-inden-1-ol;butanedioic acid;sulfane

C14H24N2O5S2 — CID 158628530

IUPAC2-[amino(methyl)amino]-2,3-dihydro-1H-inden-1-ol;butanedioic acid;sulfane
SMILESCN(N)C1Cc2ccccc2C1O.O=C(O)CCC(=O)O.S.S
InChIInChI=1S/C10H14N2O.C4H6O4.2H2S/c1-12(11)9-6-7-4-2-3-5-8(7)10(9)13;5-3(6)1-2-4(7)8;;/h2-5,9-10,13H,6,11H2,1H3;1-2H2,(H,5,6)(H,7,8);2*1H2
InChIKeyHYXACBINULOFLA-UHFFFAOYSA-N
MW364.49 g/mol
LogP0.61
Rot. Bonds4

About 2-[amino(methyl)amino]-2,3-dihydro-1H-inden-1-ol;butanedioic acid;sulfane

2-[amino(methyl)amino]-2,3-dihydro-1H-inden-1-ol;butanedioic acid;sulfane (PubChem CID 158628530) has the molecular formula C14H24N2O5S2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 2-[amino(methyl)amino]-2,3-dihydro-1H-inden-1-ol;butanedioic acid;sulfane.

Molecular Properties

Compound Name2-[amino(methyl)amino]-2,3-dihydro-1H-inden-1-ol;butanedioic acid;sulfane
PubChem CID158628530
Molecular FormulaC14H24N2O5S2
Molecular Weight364.49 g/mol
Exact Mass364.11
IUPAC Name2-[amino(methyl)amino]-2,3-dihydro-1H-inden-1-ol;butanedioic acid;sulfane
SMILESCN(N)C1Cc2ccccc2C1O.O=C(O)CCC(=O)O.S.S
InChIInChI=1S/C10H14N2O.C4H6O4.2H2S/c1-12(11)9-6-7-4-2-3-5-8(7)10(9)13;5-3(6)1-2-4(7)8;;/h2-5,9-10,13H,6,11H2,1H3;1-2H2,(H,5,6)(H,7,8);2*1H2
InChIKeyHYXACBINULOFLA-UHFFFAOYSA-N
XLogP0.61
TPSA124.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1R,2R)-2-[amino(methyl)amino]-2,3-dihydro-1H-inden-1-ol;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 158123957
(1S,2R)-2-(diethylamino)-2,3-dihydro-1H-inden-1-ol
CID 131856725
(Z)-4-[[(1R,2S)-2-[amino(methyl)amino]-2,3-dihydro-1H-inden-1-yl]oxy]-4-oxobut-2-enoic acid
CID 152750392
(1S,2R)-2-[(3-aminophenyl)methyl-methylamino]-2,3-dihydro-1H-inden-1-ol;2,2,2-trifluoroacetic acid
CID 167777974
4-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-4-oxobutanoic acid
CID 23881282
N-[2-[[(1S,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-methylamino]ethyl]methanesulfonamide
CID 97335641
(1S,2R)-2-[[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-methylamino]-2,3-dihydro-1H-inden-1-ol
CID 97335621
4-[2,3-dihydro-1H-inden-1-yl(methyl)amino]-4-oxobutanoic acid
CID 43578444
ethyl (1R,2R)-1-hydroxy-2,3-dihydro-1H-indene-2-carboxylate
CID 102322788
(1S)-2,3-dihydro-1H-indene-1,2-diol
CID 68820122
(1S,2S)-2-hydroxy-2,3-dihydro-1H-indene-1-carboxylic acid
CID 15696258
tert-butyl-[(1S,2R)-1-carbamoyl-2,3-dihydro-1H-inden-2-yl]carbamic acid
CID 69235919

Frequently Asked Questions

What is the IUPAC name of 2-[amino(methyl)amino]-2,3-dihydro-1H-inden-1-ol;butanedioic acid;sulfane?
The IUPAC name of 2-[amino(methyl)amino]-2,3-dihydro-1H-inden-1-ol;butanedioic acid;sulfane (CID 158628530) is 2-[amino(methyl)amino]-2,3-dihydro-1H-inden-1-ol;butanedioic acid;sulfane.
What is the SMILES notation for 2-[amino(methyl)amino]-2,3-dihydro-1H-inden-1-ol;butanedioic acid;sulfane?
The canonical SMILES for 2-[amino(methyl)amino]-2,3-dihydro-1H-inden-1-ol;butanedioic acid;sulfane is CN(N)C1Cc2ccccc2C1O.O=C(O)CCC(=O)O.S.S.
What is the InChIKey of 2-[amino(methyl)amino]-2,3-dihydro-1H-inden-1-ol;butanedioic acid;sulfane?
The InChIKey is HYXACBINULOFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O.C4H6O4.2H2S/c1-12(11)9-6-7-4-2-3-5-8(7)10(9)13;5-3(6)1-2-4(7)8;;/h2-5,9-10,13H,6,11H2,1H3;1-2H2,(H,5,6)(H,7,8);2*1H2.
What are the key properties of 2-[amino(methyl)amino]-2,3-dihydro-1H-inden-1-ol;butanedioic acid;sulfane?
2-[amino(methyl)amino]-2,3-dihydro-1H-inden-1-ol;butanedioic acid;sulfane has a molecular weight of 364.49 g/mol, XLogP of 0.61, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino(methyl)amino]-2,3-dihydro-1H-inden-1-ol;butanedioic acid;sulfane is sourced from PubChem (CID 158628530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).