O-benzyl N-(1-sulfanylcyclopropyl)carbamothioate

C11H13NOS2 — CID 161470618

IUPACO-benzyl N-(1-sulfanylcyclopropyl)carbamothioate
SMILESS=C(NC1(S)CC1)OCc1ccccc1
InChIInChI=1S/C11H13NOS2/c14-10(12-11(15)6-7-11)13-8-9-4-2-1-3-5-9/h1-5,15H,6-8H2,(H,12,14)
InChIKeyWDAKRJBZXYJFKO-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.50
Rot. Bonds3

About O-benzyl N-(1-sulfanylcyclopropyl)carbamothioate

O-benzyl N-(1-sulfanylcyclopropyl)carbamothioate (PubChem CID 161470618) has the molecular formula C11H13NOS2 and a molecular weight of 239.36 g/mol. Its IUPAC name is O-benzyl N-(1-sulfanylcyclopropyl)carbamothioate.

Molecular Properties

Compound NameO-benzyl N-(1-sulfanylcyclopropyl)carbamothioate
PubChem CID161470618
Molecular FormulaC11H13NOS2
Molecular Weight239.36 g/mol
Exact Mass239.04
IUPAC NameO-benzyl N-(1-sulfanylcyclopropyl)carbamothioate
SMILESS=C(NC1(S)CC1)OCc1ccccc1
InChIInChI=1S/C11H13NOS2/c14-10(12-11(15)6-7-11)13-8-9-4-2-1-3-5-9/h1-5,15H,6-8H2,(H,12,14)
InChIKeyWDAKRJBZXYJFKO-UHFFFAOYSA-N
XLogP2.50
TPSA21.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

O-benzyl N-(1-hydrazinylcyclopropyl)carbamothioate;hydrochloride
CID 86657586
O-benzyl N-aminocarbamothioate
CID 54554304
O-benzyl chloromethanethioate
CID 15014336
O-benzyl N-(2-phenylethyl)carbamothioate;methanethioic S-acid
CID 174994578
O-benzyl N-(1-hydroxyethyl)carbamothioate;carbamothioic S-acid
CID 88694362
O-benzyl ethanethioate;hydrochloride
CID 140957923
1-O,4-O-dibenzyl (E)-but-2-enebis(thioate)
CID 155919956
O-benzyl N-(benzylideneamino)carbamothioate
CID 154153240
1-(aminomethyl)-N-phenylmethoxycyclopropane-1-carboxamide
CID 115453414
bis(O-benzyl carbamothioate);methanol;zinc
CID 174883043
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate
CID 135397622
benzyl carbamate;heptahydrochloride
CID 141351835

Frequently Asked Questions

What is the IUPAC name of O-benzyl N-(1-sulfanylcyclopropyl)carbamothioate?
The IUPAC name of O-benzyl N-(1-sulfanylcyclopropyl)carbamothioate (CID 161470618) is O-benzyl N-(1-sulfanylcyclopropyl)carbamothioate.
What is the SMILES notation for O-benzyl N-(1-sulfanylcyclopropyl)carbamothioate?
The canonical SMILES for O-benzyl N-(1-sulfanylcyclopropyl)carbamothioate is S=C(NC1(S)CC1)OCc1ccccc1.
What is the InChIKey of O-benzyl N-(1-sulfanylcyclopropyl)carbamothioate?
The InChIKey is WDAKRJBZXYJFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NOS2/c14-10(12-11(15)6-7-11)13-8-9-4-2-1-3-5-9/h1-5,15H,6-8H2,(H,12,14).
What are the key properties of O-benzyl N-(1-sulfanylcyclopropyl)carbamothioate?
O-benzyl N-(1-sulfanylcyclopropyl)carbamothioate has a molecular weight of 239.36 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-benzyl N-(1-sulfanylcyclopropyl)carbamothioate is sourced from PubChem (CID 161470618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).