O-[(1S)-cyclohex-2-en-1-yl] N-methylcarbamothioate

C8H13NOS — CID 12037792

IUPACO-[(1S)-cyclohex-2-en-1-yl] N-methylcarbamothioate
SMILESCNC(=S)O[C@@H]1C=CCCC1
InChIInChI=1S/C8H13NOS/c1-9-8(11)10-7-5-3-2-4-6-7/h3,5,7H,2,4,6H2,1H3,(H,9,11)/t7-/m1/s1
InChIKeyAZBQTGXYOMRZKK-SSDOTTSWSA-N
MW171.27 g/mol
LogP1.62
Rot. Bonds1

About O-[(1S)-cyclohex-2-en-1-yl] N-methylcarbamothioate

O-[(1S)-cyclohex-2-en-1-yl] N-methylcarbamothioate (PubChem CID 12037792) has the molecular formula C8H13NOS and a molecular weight of 171.27 g/mol. Its IUPAC name is O-[(1S)-cyclohex-2-en-1-yl] N-methylcarbamothioate.

Molecular Properties

Compound NameO-[(1S)-cyclohex-2-en-1-yl] N-methylcarbamothioate
PubChem CID12037792
Molecular FormulaC8H13NOS
Molecular Weight171.27 g/mol
Exact Mass171.07
IUPAC NameO-[(1S)-cyclohex-2-en-1-yl] N-methylcarbamothioate
SMILESCNC(=S)O[C@@H]1C=CCCC1
InChIInChI=1S/C8H13NOS/c1-9-8(11)10-7-5-3-2-4-6-7/h3,5,7H,2,4,6H2,1H3,(H,9,11)/t7-/m1/s1
InChIKeyAZBQTGXYOMRZKK-SSDOTTSWSA-N
XLogP1.62
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.27
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-[(1S)-cyclohex-2-en-1-yl] N-methylcarbamothioate?
The IUPAC name of O-[(1S)-cyclohex-2-en-1-yl] N-methylcarbamothioate (CID 12037792) is O-[(1S)-cyclohex-2-en-1-yl] N-methylcarbamothioate.
What is the SMILES notation for O-[(1S)-cyclohex-2-en-1-yl] N-methylcarbamothioate?
The canonical SMILES for O-[(1S)-cyclohex-2-en-1-yl] N-methylcarbamothioate is CNC(=S)O[C@@H]1C=CCCC1.
What is the InChIKey of O-[(1S)-cyclohex-2-en-1-yl] N-methylcarbamothioate?
The InChIKey is AZBQTGXYOMRZKK-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H13NOS/c1-9-8(11)10-7-5-3-2-4-6-7/h3,5,7H,2,4,6H2,1H3,(H,9,11)/t7-/m1/s1.
What are the key properties of O-[(1S)-cyclohex-2-en-1-yl] N-methylcarbamothioate?
O-[(1S)-cyclohex-2-en-1-yl] N-methylcarbamothioate has a molecular weight of 171.27 g/mol, XLogP of 1.62, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(1S)-cyclohex-2-en-1-yl] N-methylcarbamothioate is sourced from PubChem (CID 12037792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).