sulfuric acid;2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethanethiol

C12H25NO4S2 — CID 71439540

IUPACsulfuric acid;2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethanethiol
SMILESCC1(C)C2CCC1(C)C(NCCS)C2.O=S(=O)(O)O
InChIInChI=1S/C12H23NS.H2O4S/c1-11(2)9-4-5-12(11,3)10(8-9)13-6-7-14;1-5(2,3)4/h9-10,13-14H,4-8H2,1-3H3;(H2,1,2,3,4)
InChIKeyRVABJJVDDJWNAG-UHFFFAOYSA-N
MW311.47 g/mol
LogP2.07
Rot. Bonds3

About sulfuric acid;2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethanethiol

sulfuric acid;2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethanethiol (PubChem CID 71439540) has the molecular formula C12H25NO4S2 and a molecular weight of 311.47 g/mol. Its IUPAC name is sulfuric acid;2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethanethiol.

Molecular Properties

Compound Namesulfuric acid;2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethanethiol
PubChem CID71439540
Molecular FormulaC12H25NO4S2
Molecular Weight311.47 g/mol
Exact Mass311.12
IUPAC Namesulfuric acid;2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethanethiol
SMILESCC1(C)C2CCC1(C)C(NCCS)C2.O=S(=O)(O)O
InChIInChI=1S/C12H23NS.H2O4S/c1-11(2)9-4-5-12(11,3)10(8-9)13-6-7-14;1-5(2,3)4/h9-10,13-14H,4-8H2,1-3H3;(H2,1,2,3,4)
InChIKeyRVABJJVDDJWNAG-UHFFFAOYSA-N
XLogP2.07
TPSA86.63 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]butan-1-ol
CID 106841082
(1S,4S)-1,7,7-trimethyl-N-propylbicyclo[2.2.1]heptan-2-amine
CID 55268656
(1S,2R,4R)-1,7,7-trimethyl-N-propylbicyclo[2.2.1]heptan-2-amine
CID 124572596
(1S,2R,4S)-N-ethyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
CID 101269305
(1S,2S,4R)-N-(2-methoxyethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
CID 124572600
N-hex-5-ynyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
CID 114158528
ethyl 3-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propanoate
CID 98076218
N-methyl-2-[[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]acetamide
CID 103951928
N-(3-methoxypropyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
CID 60662731
N'-methyl-N'-propan-2-yl-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propane-1,3-diamine
CID 106040590
2-methyl-1-[[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-ol
CID 103894846
N-(3-cyclopentylpropyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
CID 106008535

Frequently Asked Questions

What is the IUPAC name of sulfuric acid;2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethanethiol?
The IUPAC name of sulfuric acid;2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethanethiol (CID 71439540) is sulfuric acid;2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethanethiol.
What is the SMILES notation for sulfuric acid;2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethanethiol?
The canonical SMILES for sulfuric acid;2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethanethiol is CC1(C)C2CCC1(C)C(NCCS)C2.O=S(=O)(O)O.
What is the InChIKey of sulfuric acid;2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethanethiol?
The InChIKey is RVABJJVDDJWNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NS.H2O4S/c1-11(2)9-4-5-12(11,3)10(8-9)13-6-7-14;1-5(2,3)4/h9-10,13-14H,4-8H2,1-3H3;(H2,1,2,3,4).
What are the key properties of sulfuric acid;2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethanethiol?
sulfuric acid;2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethanethiol has a molecular weight of 311.47 g/mol, XLogP of 2.07, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sulfuric acid;2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethanethiol is sourced from PubChem (CID 71439540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).