[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-[(5R)-5-methyl-1,4-thiazepan-4-yl]methanone

C14H21NOS — CID 124624144

IUPAC[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-[(5R)-5-methyl-1,4-thiazepan-4-yl]methanone
SMILESC[C@@H]1CCSCCN1C(=O)[C@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C14H21NOS/c1-10-4-6-17-7-5-15(10)14(16)13-9-11-2-3-12(13)8-11/h2-3,10-13H,4-9H2,1H3/t10-,11+,12+,13+/m1/s1
InChIKeySRCFDMOLGYUWJD-VOAKCMCISA-N
MW251.39 g/mol
LogP2.55
Rot. Bonds1

About [(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-[(5R)-5-methyl-1,4-thiazepan-4-yl]methanone

[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-[(5R)-5-methyl-1,4-thiazepan-4-yl]methanone (PubChem CID 124624144) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is [(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-[(5R)-5-methyl-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Name[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-[(5R)-5-methyl-1,4-thiazepan-4-yl]methanone
PubChem CID124624144
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC Name[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-[(5R)-5-methyl-1,4-thiazepan-4-yl]methanone
SMILESC[C@@H]1CCSCCN1C(=O)[C@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C14H21NOS/c1-10-4-6-17-7-5-15(10)14(16)13-9-11-2-3-12(13)8-11/h2-3,10-13H,4-9H2,1H3/t10-,11+,12+,13+/m1/s1
InChIKeySRCFDMOLGYUWJD-VOAKCMCISA-N
XLogP2.55
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-[(5R)-5-methyl-1,4-thiazepan-4-yl]methanone?
The IUPAC name of [(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-[(5R)-5-methyl-1,4-thiazepan-4-yl]methanone (CID 124624144) is [(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-[(5R)-5-methyl-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for [(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-[(5R)-5-methyl-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for [(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-[(5R)-5-methyl-1,4-thiazepan-4-yl]methanone is C[C@@H]1CCSCCN1C(=O)[C@H]1C[C@H]2C=C[C@H]1C2.
What is the InChIKey of [(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-[(5R)-5-methyl-1,4-thiazepan-4-yl]methanone?
The InChIKey is SRCFDMOLGYUWJD-VOAKCMCISA-N. The full InChI is InChI=1S/C14H21NOS/c1-10-4-6-17-7-5-15(10)14(16)13-9-11-2-3-12(13)8-11/h2-3,10-13H,4-9H2,1H3/t10-,11+,12+,13+/m1/s1.
What are the key properties of [(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-[(5R)-5-methyl-1,4-thiazepan-4-yl]methanone?
[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-[(5R)-5-methyl-1,4-thiazepan-4-yl]methanone has a molecular weight of 251.39 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-[(5R)-5-methyl-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 124624144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).