(1S,2S,4R)-2-[(1-amino-2-sulfosulfanylethylidene)amino]bicyclo[2.2.1]heptane

C9H16N2O3S2 — CID 92970667

IUPAC(1S,2S,4R)-2-[(1-amino-2-sulfosulfanylethylidene)amino]bicyclo[2.2.1]heptane
SMILESN/C(CSS(=O)(=O)O)=N\[C@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C9H16N2O3S2/c10-9(5-15-16(12,13)14)11-8-4-6-1-2-7(8)3-6/h6-8H,1-5H2,(H2,10,11)(H,12,13,14)/t6-,7+,8+/m1/s1
InChIKeyMTXZZJCYHSYXTB-CSMHCCOUSA-N
MW264.37 g/mol
LogP1.07
Rot. Bonds4

About (1S,2S,4R)-2-[(1-amino-2-sulfosulfanylethylidene)amino]bicyclo[2.2.1]heptane

(1S,2S,4R)-2-[(1-amino-2-sulfosulfanylethylidene)amino]bicyclo[2.2.1]heptane (PubChem CID 92970667) has the molecular formula C9H16N2O3S2 and a molecular weight of 264.37 g/mol. Its IUPAC name is (1S,2S,4R)-2-[(1-amino-2-sulfosulfanylethylidene)amino]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,2S,4R)-2-[(1-amino-2-sulfosulfanylethylidene)amino]bicyclo[2.2.1]heptane
PubChem CID92970667
Molecular FormulaC9H16N2O3S2
Molecular Weight264.37 g/mol
Exact Mass264.06
IUPAC Name(1S,2S,4R)-2-[(1-amino-2-sulfosulfanylethylidene)amino]bicyclo[2.2.1]heptane
SMILESN/C(CSS(=O)(=O)O)=N\[C@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C9H16N2O3S2/c10-9(5-15-16(12,13)14)11-8-4-6-1-2-7(8)3-6/h6-8H,1-5H2,(H2,10,11)(H,12,13,14)/t6-,7+,8+/m1/s1
InChIKeyMTXZZJCYHSYXTB-CSMHCCOUSA-N
XLogP1.07
TPSA92.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 51.07
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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Related Compounds

1,2-bis(2-bicyclo[2.2.1]heptanyl)guanidine
CID 14771677
1,2-bis[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]guanidine
CID 102060719
(1S,2S,5S)-2-[[(1-amino-2-sulfosulfanylethylidene)amino]methyl]-6,6-dimethylbicyclo[3.1.1]heptane
CID 92856925
[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]urea
CID 98511353
N'-(2-bicyclo[2.2.1]heptanylmethyl)-2-hydroxysulfonothioyloxyethanimidamide
CID 53464032
hydroxy [N'-(2-bicyclo[2.2.1]heptanyl)carbamimidoyl]sulfanylmethanimidate
CID 87477379
2-(2-bicyclo[2.2.1]heptanyl)-1-phenylguanidine
CID 21409354
bicyclo[2.2.1]heptan-2-ol;methanesulfonic acid
CID 57358132
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(2-methylphenyl)guanidine
CID 124918230
(1R,2R,4R)-2-propan-2-ylsulfonylbicyclo[2.2.1]heptane
CID 98304426
3-(2-bicyclo[2.2.1]heptanyl)-2,2-difluoropropane-1-sulfonic acid
CID 129061676
4-(bicyclo[2.2.1]heptane-2-carbonyloxy)butane-1-sulfonic acid
CID 59360444

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-2-[(1-amino-2-sulfosulfanylethylidene)amino]bicyclo[2.2.1]heptane?
The IUPAC name of (1S,2S,4R)-2-[(1-amino-2-sulfosulfanylethylidene)amino]bicyclo[2.2.1]heptane (CID 92970667) is (1S,2S,4R)-2-[(1-amino-2-sulfosulfanylethylidene)amino]bicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,2S,4R)-2-[(1-amino-2-sulfosulfanylethylidene)amino]bicyclo[2.2.1]heptane?
The canonical SMILES for (1S,2S,4R)-2-[(1-amino-2-sulfosulfanylethylidene)amino]bicyclo[2.2.1]heptane is N/C(CSS(=O)(=O)O)=N\[C@H]1C[C@@H]2CC[C@H]1C2.
What is the InChIKey of (1S,2S,4R)-2-[(1-amino-2-sulfosulfanylethylidene)amino]bicyclo[2.2.1]heptane?
The InChIKey is MTXZZJCYHSYXTB-CSMHCCOUSA-N. The full InChI is InChI=1S/C9H16N2O3S2/c10-9(5-15-16(12,13)14)11-8-4-6-1-2-7(8)3-6/h6-8H,1-5H2,(H2,10,11)(H,12,13,14)/t6-,7+,8+/m1/s1.
What are the key properties of (1S,2S,4R)-2-[(1-amino-2-sulfosulfanylethylidene)amino]bicyclo[2.2.1]heptane?
(1S,2S,4R)-2-[(1-amino-2-sulfosulfanylethylidene)amino]bicyclo[2.2.1]heptane has a molecular weight of 264.37 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R)-2-[(1-amino-2-sulfosulfanylethylidene)amino]bicyclo[2.2.1]heptane is sourced from PubChem (CID 92970667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).