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

C9H15NOS — CID 93234073

IUPACO-[(1S)-cyclohept-2-en-1-yl] N-methylcarbamothioate
SMILESCNC(=S)O[C@@H]1C=CCCCC1
InChIInChI=1S/C9H15NOS/c1-10-9(12)11-8-6-4-2-3-5-7-8/h4,6,8H,2-3,5,7H2,1H3,(H,10,12)/t8-/m1/s1
InChIKeyZTYBUNGHSNVSET-MRVPVSSYSA-N
MW185.29 g/mol
LogP2.01
Rot. Bonds1

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

O-[(1S)-cyclohept-2-en-1-yl] N-methylcarbamothioate (PubChem CID 93234073) has the molecular formula C9H15NOS and a molecular weight of 185.29 g/mol. Its IUPAC name is O-[(1S)-cyclohept-2-en-1-yl] N-methylcarbamothioate.

Molecular Properties

Compound NameO-[(1S)-cyclohept-2-en-1-yl] N-methylcarbamothioate
PubChem CID93234073
Molecular FormulaC9H15NOS
Molecular Weight185.29 g/mol
Exact Mass185.09
IUPAC NameO-[(1S)-cyclohept-2-en-1-yl] N-methylcarbamothioate
SMILESCNC(=S)O[C@@H]1C=CCCCC1
InChIInChI=1S/C9H15NOS/c1-10-9(12)11-8-6-4-2-3-5-7-8/h4,6,8H,2-3,5,7H2,1H3,(H,10,12)/t8-/m1/s1
InChIKeyZTYBUNGHSNVSET-MRVPVSSYSA-N
XLogP2.01
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.29
LogP ≤ 52.01
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)-cyclohept-2-en-1-yl] N-methylcarbamothioate?
The IUPAC name of O-[(1S)-cyclohept-2-en-1-yl] N-methylcarbamothioate (CID 93234073) is O-[(1S)-cyclohept-2-en-1-yl] N-methylcarbamothioate.
What is the SMILES notation for O-[(1S)-cyclohept-2-en-1-yl] N-methylcarbamothioate?
The canonical SMILES for O-[(1S)-cyclohept-2-en-1-yl] N-methylcarbamothioate is CNC(=S)O[C@@H]1C=CCCCC1.
What is the InChIKey of O-[(1S)-cyclohept-2-en-1-yl] N-methylcarbamothioate?
The InChIKey is ZTYBUNGHSNVSET-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H15NOS/c1-10-9(12)11-8-6-4-2-3-5-7-8/h4,6,8H,2-3,5,7H2,1H3,(H,10,12)/t8-/m1/s1.
What are the key properties of O-[(1S)-cyclohept-2-en-1-yl] N-methylcarbamothioate?
O-[(1S)-cyclohept-2-en-1-yl] N-methylcarbamothioate has a molecular weight of 185.29 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(1S)-cyclohept-2-en-1-yl] N-methylcarbamothioate is sourced from PubChem (CID 93234073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).