[(1S,2R,4R)-7,7-dimethyl-2-morpholin-4-yl-1-bicyclo[2.2.1]heptanyl]methanethiol;hydrochloride

C14H26ClNOS — CID 86687333

IUPAC[(1S,2R,4R)-7,7-dimethyl-2-morpholin-4-yl-1-bicyclo[2.2.1]heptanyl]methanethiol;hydrochloride
SMILESCC1(C)[C@@H]2CC[C@@]1(CS)[C@H](N1CCOCC1)C2.Cl
InChIInChI=1S/C14H25NOS.ClH/c1-13(2)11-3-4-14(13,10-17)12(9-11)15-5-7-16-8-6-15;/h11-12,17H,3-10H2,1-2H3;1H/t11-,12-,14-;/m1./s1
InChIKeyZDJVMVOTNCGCHC-PGCMWVOQSA-N
MW291.89 g/mol
LogP2.87
Rot. Bonds2

About [(1S,2R,4R)-7,7-dimethyl-2-morpholin-4-yl-1-bicyclo[2.2.1]heptanyl]methanethiol;hydrochloride

[(1S,2R,4R)-7,7-dimethyl-2-morpholin-4-yl-1-bicyclo[2.2.1]heptanyl]methanethiol;hydrochloride (PubChem CID 86687333) has the molecular formula C14H26ClNOS and a molecular weight of 291.89 g/mol. Its IUPAC name is [(1S,2R,4R)-7,7-dimethyl-2-morpholin-4-yl-1-bicyclo[2.2.1]heptanyl]methanethiol;hydrochloride.

Molecular Properties

Compound Name[(1S,2R,4R)-7,7-dimethyl-2-morpholin-4-yl-1-bicyclo[2.2.1]heptanyl]methanethiol;hydrochloride
PubChem CID86687333
Molecular FormulaC14H26ClNOS
Molecular Weight291.89 g/mol
Exact Mass291.14
IUPAC Name[(1S,2R,4R)-7,7-dimethyl-2-morpholin-4-yl-1-bicyclo[2.2.1]heptanyl]methanethiol;hydrochloride
SMILESCC1(C)[C@@H]2CC[C@@]1(CS)[C@H](N1CCOCC1)C2.Cl
InChIInChI=1S/C14H25NOS.ClH/c1-13(2)11-3-4-14(13,10-17)12(9-11)15-5-7-16-8-6-15;/h11-12,17H,3-10H2,1-2H3;1H/t11-,12-,14-;/m1./s1
InChIKeyZDJVMVOTNCGCHC-PGCMWVOQSA-N
XLogP2.87
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.89
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R)-7,7-dimethyl-2-morpholin-4-yl-1-bicyclo[2.2.1]heptanyl]methanethiol;hydrochloride?
The IUPAC name of [(1S,2R,4R)-7,7-dimethyl-2-morpholin-4-yl-1-bicyclo[2.2.1]heptanyl]methanethiol;hydrochloride (CID 86687333) is [(1S,2R,4R)-7,7-dimethyl-2-morpholin-4-yl-1-bicyclo[2.2.1]heptanyl]methanethiol;hydrochloride.
What is the SMILES notation for [(1S,2R,4R)-7,7-dimethyl-2-morpholin-4-yl-1-bicyclo[2.2.1]heptanyl]methanethiol;hydrochloride?
The canonical SMILES for [(1S,2R,4R)-7,7-dimethyl-2-morpholin-4-yl-1-bicyclo[2.2.1]heptanyl]methanethiol;hydrochloride is CC1(C)[C@@H]2CC[C@@]1(CS)[C@H](N1CCOCC1)C2.Cl.
What is the InChIKey of [(1S,2R,4R)-7,7-dimethyl-2-morpholin-4-yl-1-bicyclo[2.2.1]heptanyl]methanethiol;hydrochloride?
The InChIKey is ZDJVMVOTNCGCHC-PGCMWVOQSA-N. The full InChI is InChI=1S/C14H25NOS.ClH/c1-13(2)11-3-4-14(13,10-17)12(9-11)15-5-7-16-8-6-15;/h11-12,17H,3-10H2,1-2H3;1H/t11-,12-,14-;/m1./s1.
What are the key properties of [(1S,2R,4R)-7,7-dimethyl-2-morpholin-4-yl-1-bicyclo[2.2.1]heptanyl]methanethiol;hydrochloride?
[(1S,2R,4R)-7,7-dimethyl-2-morpholin-4-yl-1-bicyclo[2.2.1]heptanyl]methanethiol;hydrochloride has a molecular weight of 291.89 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4R)-7,7-dimethyl-2-morpholin-4-yl-1-bicyclo[2.2.1]heptanyl]methanethiol;hydrochloride is sourced from PubChem (CID 86687333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).