[(7S)-8-oxabicyclo[5.1.1]nonan-1-yl]methyl carbamimidothioate

C10H18N2OS — CID 163775819

IUPAC[(7S)-8-oxabicyclo[5.1.1]nonan-1-yl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCC12CCCCC[C@@H](C1)O2
InChIInChI=1S/C10H18N2OS/c11-9(12)14-7-10-5-3-1-2-4-8(6-10)13-10/h8H,1-7H2,(H3,11,12)/t8-,10?/m0/s1
InChIKeyMKJADXAWVHHBAG-PEHGTWAWSA-N
MW214.33 g/mol
LogP2.10
Rot. Bonds2

About [(7S)-8-oxabicyclo[5.1.1]nonan-1-yl]methyl carbamimidothioate

[(7S)-8-oxabicyclo[5.1.1]nonan-1-yl]methyl carbamimidothioate (PubChem CID 163775819) has the molecular formula C10H18N2OS and a molecular weight of 214.33 g/mol. Its IUPAC name is [(7S)-8-oxabicyclo[5.1.1]nonan-1-yl]methyl carbamimidothioate.

Molecular Properties

Compound Name[(7S)-8-oxabicyclo[5.1.1]nonan-1-yl]methyl carbamimidothioate
PubChem CID163775819
Molecular FormulaC10H18N2OS
Molecular Weight214.33 g/mol
Exact Mass214.11
IUPAC Name[(7S)-8-oxabicyclo[5.1.1]nonan-1-yl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCC12CCCCC[C@@H](C1)O2
InChIInChI=1S/C10H18N2OS/c11-9(12)14-7-10-5-3-1-2-4-8(6-10)13-10/h8H,1-7H2,(H3,11,12)/t8-,10?/m0/s1
InChIKeyMKJADXAWVHHBAG-PEHGTWAWSA-N
XLogP2.10
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(7S)-8-oxabicyclo[5.1.1]nonan-1-yl]methyl carbamimidothioate?
The IUPAC name of [(7S)-8-oxabicyclo[5.1.1]nonan-1-yl]methyl carbamimidothioate (CID 163775819) is [(7S)-8-oxabicyclo[5.1.1]nonan-1-yl]methyl carbamimidothioate.
What is the SMILES notation for [(7S)-8-oxabicyclo[5.1.1]nonan-1-yl]methyl carbamimidothioate?
The canonical SMILES for [(7S)-8-oxabicyclo[5.1.1]nonan-1-yl]methyl carbamimidothioate is [H]/N=C(\N)SCC12CCCCC[C@@H](C1)O2.
What is the InChIKey of [(7S)-8-oxabicyclo[5.1.1]nonan-1-yl]methyl carbamimidothioate?
The InChIKey is MKJADXAWVHHBAG-PEHGTWAWSA-N. The full InChI is InChI=1S/C10H18N2OS/c11-9(12)14-7-10-5-3-1-2-4-8(6-10)13-10/h8H,1-7H2,(H3,11,12)/t8-,10?/m0/s1.
What are the key properties of [(7S)-8-oxabicyclo[5.1.1]nonan-1-yl]methyl carbamimidothioate?
[(7S)-8-oxabicyclo[5.1.1]nonan-1-yl]methyl carbamimidothioate has a molecular weight of 214.33 g/mol, XLogP of 2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-8-oxabicyclo[5.1.1]nonan-1-yl]methyl carbamimidothioate is sourced from PubChem (CID 163775819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).