(1S,2S,5S)-2-[[(1-amino-2-sulfosulfanylethylidene)amino]methyl]-6,6-dimethylbicyclo[3.1.1]heptane

C12H22N2O3S2 — CID 92856925

IUPAC(1S,2S,5S)-2-[[(1-amino-2-sulfosulfanylethylidene)amino]methyl]-6,6-dimethylbicyclo[3.1.1]heptane
SMILESCC1(C)[C@H]2CC[C@H](C/N=C(\N)CSS(=O)(=O)O)[C@@H]1C2
InChIInChI=1S/C12H22N2O3S2/c1-12(2)9-4-3-8(10(12)5-9)6-14-11(13)7-18-19(15,16)17/h8-10H,3-7H2,1-2H3,(H2,13,14)(H,15,16,17)/t8-,9+,10+/m1/s1
InChIKeyVOOABHIKMGRJFC-UTLUCORTSA-N
MW306.45 g/mol
LogP1.95
Rot. Bonds5

About (1S,2S,5S)-2-[[(1-amino-2-sulfosulfanylethylidene)amino]methyl]-6,6-dimethylbicyclo[3.1.1]heptane

(1S,2S,5S)-2-[[(1-amino-2-sulfosulfanylethylidene)amino]methyl]-6,6-dimethylbicyclo[3.1.1]heptane (PubChem CID 92856925) has the molecular formula C12H22N2O3S2 and a molecular weight of 306.45 g/mol. Its IUPAC name is (1S,2S,5S)-2-[[(1-amino-2-sulfosulfanylethylidene)amino]methyl]-6,6-dimethylbicyclo[3.1.1]heptane.

Molecular Properties

Compound Name(1S,2S,5S)-2-[[(1-amino-2-sulfosulfanylethylidene)amino]methyl]-6,6-dimethylbicyclo[3.1.1]heptane
PubChem CID92856925
Molecular FormulaC12H22N2O3S2
Molecular Weight306.45 g/mol
Exact Mass306.11
IUPAC Name(1S,2S,5S)-2-[[(1-amino-2-sulfosulfanylethylidene)amino]methyl]-6,6-dimethylbicyclo[3.1.1]heptane
SMILESCC1(C)[C@H]2CC[C@H](C/N=C(\N)CSS(=O)(=O)O)[C@@H]1C2
InChIInChI=1S/C12H22N2O3S2/c1-12(2)9-4-3-8(10(12)5-9)6-14-11(13)7-18-19(15,16)17/h8-10H,3-7H2,1-2H3,(H2,13,14)(H,15,16,17)/t8-,9+,10+/m1/s1
InChIKeyVOOABHIKMGRJFC-UTLUCORTSA-N
XLogP1.95
TPSA92.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S)-2-[[(1-amino-2-sulfosulfanylethylidene)amino]methyl]-6,6-dimethylbicyclo[3.1.1]heptane?
The IUPAC name of (1S,2S,5S)-2-[[(1-amino-2-sulfosulfanylethylidene)amino]methyl]-6,6-dimethylbicyclo[3.1.1]heptane (CID 92856925) is (1S,2S,5S)-2-[[(1-amino-2-sulfosulfanylethylidene)amino]methyl]-6,6-dimethylbicyclo[3.1.1]heptane.
What is the SMILES notation for (1S,2S,5S)-2-[[(1-amino-2-sulfosulfanylethylidene)amino]methyl]-6,6-dimethylbicyclo[3.1.1]heptane?
The canonical SMILES for (1S,2S,5S)-2-[[(1-amino-2-sulfosulfanylethylidene)amino]methyl]-6,6-dimethylbicyclo[3.1.1]heptane is CC1(C)[C@H]2CC[C@H](C/N=C(\N)CSS(=O)(=O)O)[C@@H]1C2.
What is the InChIKey of (1S,2S,5S)-2-[[(1-amino-2-sulfosulfanylethylidene)amino]methyl]-6,6-dimethylbicyclo[3.1.1]heptane?
The InChIKey is VOOABHIKMGRJFC-UTLUCORTSA-N. The full InChI is InChI=1S/C12H22N2O3S2/c1-12(2)9-4-3-8(10(12)5-9)6-14-11(13)7-18-19(15,16)17/h8-10H,3-7H2,1-2H3,(H2,13,14)(H,15,16,17)/t8-,9+,10+/m1/s1.
What are the key properties of (1S,2S,5S)-2-[[(1-amino-2-sulfosulfanylethylidene)amino]methyl]-6,6-dimethylbicyclo[3.1.1]heptane?
(1S,2S,5S)-2-[[(1-amino-2-sulfosulfanylethylidene)amino]methyl]-6,6-dimethylbicyclo[3.1.1]heptane has a molecular weight of 306.45 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S)-2-[[(1-amino-2-sulfosulfanylethylidene)amino]methyl]-6,6-dimethylbicyclo[3.1.1]heptane is sourced from PubChem (CID 92856925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).