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

C14H25NOS — CID 11680430

IUPAC[(1S,2R,4R)-7,7-dimethyl-2-morpholin-4-yl-1-bicyclo[2.2.1]heptanyl]methanethiol
SMILESCC1(C)[C@@H]2CC[C@@]1(CS)[C@H](N1CCOCC1)C2
InChIInChI=1S/C14H25NOS/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/t11-,12-,14-/m1/s1
InChIKeyRXWAXIDATPTAOS-YRGRVCCFSA-N
MW255.43 g/mol
LogP2.44
Rot. Bonds2

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

[(1S,2R,4R)-7,7-dimethyl-2-morpholin-4-yl-1-bicyclo[2.2.1]heptanyl]methanethiol (PubChem CID 11680430) has the molecular formula C14H25NOS and a molecular weight of 255.43 g/mol. Its IUPAC name is [(1S,2R,4R)-7,7-dimethyl-2-morpholin-4-yl-1-bicyclo[2.2.1]heptanyl]methanethiol.

Molecular Properties

Compound Name[(1S,2R,4R)-7,7-dimethyl-2-morpholin-4-yl-1-bicyclo[2.2.1]heptanyl]methanethiol
PubChem CID11680430
Molecular FormulaC14H25NOS
Molecular Weight255.43 g/mol
Exact Mass255.17
IUPAC Name[(1S,2R,4R)-7,7-dimethyl-2-morpholin-4-yl-1-bicyclo[2.2.1]heptanyl]methanethiol
SMILESCC1(C)[C@@H]2CC[C@@]1(CS)[C@H](N1CCOCC1)C2
InChIInChI=1S/C14H25NOS/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/t11-,12-,14-/m1/s1
InChIKeyRXWAXIDATPTAOS-YRGRVCCFSA-N
XLogP2.44
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.43
LogP ≤ 52.44
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?
The IUPAC name of [(1S,2R,4R)-7,7-dimethyl-2-morpholin-4-yl-1-bicyclo[2.2.1]heptanyl]methanethiol (CID 11680430) is [(1S,2R,4R)-7,7-dimethyl-2-morpholin-4-yl-1-bicyclo[2.2.1]heptanyl]methanethiol.
What is the SMILES notation for [(1S,2R,4R)-7,7-dimethyl-2-morpholin-4-yl-1-bicyclo[2.2.1]heptanyl]methanethiol?
The canonical SMILES for [(1S,2R,4R)-7,7-dimethyl-2-morpholin-4-yl-1-bicyclo[2.2.1]heptanyl]methanethiol is CC1(C)[C@@H]2CC[C@@]1(CS)[C@H](N1CCOCC1)C2.
What is the InChIKey of [(1S,2R,4R)-7,7-dimethyl-2-morpholin-4-yl-1-bicyclo[2.2.1]heptanyl]methanethiol?
The InChIKey is RXWAXIDATPTAOS-YRGRVCCFSA-N. The full InChI is InChI=1S/C14H25NOS/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/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?
[(1S,2R,4R)-7,7-dimethyl-2-morpholin-4-yl-1-bicyclo[2.2.1]heptanyl]methanethiol has a molecular weight of 255.43 g/mol, XLogP of 2.44, 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 is sourced from PubChem (CID 11680430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).