O-[(1R)-cyclohex-2-en-1-yl] N-benzylcarbamothioate

C14H17NOS — CID 101177109

IUPACO-[(1R)-cyclohex-2-en-1-yl] N-benzylcarbamothioate
SMILESS=C(NCc1ccccc1)O[C@H]1C=CCCC1
InChIInChI=1S/C14H17NOS/c17-14(16-13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12/h1,3-5,7-9,13H,2,6,10-11H2,(H,15,17)/t13-/m0/s1
InChIKeyLJERONIDGDTSKG-ZDUSSCGKSA-N
MW247.36 g/mol
LogP3.19
Rot. Bonds3

About O-[(1R)-cyclohex-2-en-1-yl] N-benzylcarbamothioate

O-[(1R)-cyclohex-2-en-1-yl] N-benzylcarbamothioate (PubChem CID 101177109) has the molecular formula C14H17NOS and a molecular weight of 247.36 g/mol. Its IUPAC name is O-[(1R)-cyclohex-2-en-1-yl] N-benzylcarbamothioate.

Molecular Properties

Compound NameO-[(1R)-cyclohex-2-en-1-yl] N-benzylcarbamothioate
PubChem CID101177109
Molecular FormulaC14H17NOS
Molecular Weight247.36 g/mol
Exact Mass247.10
IUPAC NameO-[(1R)-cyclohex-2-en-1-yl] N-benzylcarbamothioate
SMILESS=C(NCc1ccccc1)O[C@H]1C=CCCC1
InChIInChI=1S/C14H17NOS/c17-14(16-13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12/h1,3-5,7-9,13H,2,6,10-11H2,(H,15,17)/t13-/m0/s1
InChIKeyLJERONIDGDTSKG-ZDUSSCGKSA-N
XLogP3.19
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 53.19
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-[(1R)-cyclohex-2-en-1-yl] N-benzylcarbamothioate?
The IUPAC name of O-[(1R)-cyclohex-2-en-1-yl] N-benzylcarbamothioate (CID 101177109) is O-[(1R)-cyclohex-2-en-1-yl] N-benzylcarbamothioate.
What is the SMILES notation for O-[(1R)-cyclohex-2-en-1-yl] N-benzylcarbamothioate?
The canonical SMILES for O-[(1R)-cyclohex-2-en-1-yl] N-benzylcarbamothioate is S=C(NCc1ccccc1)O[C@H]1C=CCCC1.
What is the InChIKey of O-[(1R)-cyclohex-2-en-1-yl] N-benzylcarbamothioate?
The InChIKey is LJERONIDGDTSKG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H17NOS/c17-14(16-13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12/h1,3-5,7-9,13H,2,6,10-11H2,(H,15,17)/t13-/m0/s1.
What are the key properties of O-[(1R)-cyclohex-2-en-1-yl] N-benzylcarbamothioate?
O-[(1R)-cyclohex-2-en-1-yl] N-benzylcarbamothioate has a molecular weight of 247.36 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(1R)-cyclohex-2-en-1-yl] N-benzylcarbamothioate is sourced from PubChem (CID 101177109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).