benzyl 1-thiocyanatoethyl carbonate

C11H11NO3S — CID 14026956

IUPACbenzyl 1-thiocyanatoethyl carbonate
SMILESCC(OC(=O)OCc1ccccc1)SC#N
InChIInChI=1S/C11H11NO3S/c1-9(16-8-12)15-11(13)14-7-10-5-3-2-4-6-10/h2-6,9H,7H2,1H3
InChIKeyPBQGJBVTNJGNAK-UHFFFAOYSA-N
MW237.28 g/mol
LogP2.90
Rot. Bonds4

About benzyl 1-thiocyanatoethyl carbonate

benzyl 1-thiocyanatoethyl carbonate (PubChem CID 14026956) has the molecular formula C11H11NO3S and a molecular weight of 237.28 g/mol. Its IUPAC name is benzyl 1-thiocyanatoethyl carbonate.

Molecular Properties

Compound Namebenzyl 1-thiocyanatoethyl carbonate
PubChem CID14026956
Molecular FormulaC11H11NO3S
Molecular Weight237.28 g/mol
Exact Mass237.05
IUPAC Namebenzyl 1-thiocyanatoethyl carbonate
SMILESCC(OC(=O)OCc1ccccc1)SC#N
InChIInChI=1S/C11H11NO3S/c1-9(16-8-12)15-11(13)14-7-10-5-3-2-4-6-10/h2-6,9H,7H2,1H3
InChIKeyPBQGJBVTNJGNAK-UHFFFAOYSA-N
XLogP2.90
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze benzyl 1-thiocyanatoethyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 1-propan-2-yloxyethyl carbonate
CID 118149586
2-phenylmethoxycarbonyloxybutanoic acid
CID 126720889
benzyl 1,2,2-trifluoroethyl carbonate
CID 70262642
benzyl phenylmethoxycarbonyl carbonate
CID 3649378
benzyl 2-cyanoacetate
CID 560818
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl phenylmethoxycarbonyloxy carbonate;carbonic acid
CID 160645724
benzyl 3-hydroxybutyl carbonate
CID 15121666
[(2R)-1-oxo-1-[(2R)-1-oxo-1-[(2R)-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] (2S)-2-hydroxypropanoate
CID 126705764
[1-oxo-1-[1-oxo-1-[1-oxo-1-(1-oxo-1-phenylmethoxypropan-2-yl)oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] 2-acetyloxypropanoate
CID 126688958
[(2S)-1-oxo-1-[(2S)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] (2S)-2-acetyloxypropanoate
CID 126688929
phenylmethoxycarbonyl acetate
CID 88811715

Frequently Asked Questions

What is the IUPAC name of benzyl 1-thiocyanatoethyl carbonate?
The IUPAC name of benzyl 1-thiocyanatoethyl carbonate (CID 14026956) is benzyl 1-thiocyanatoethyl carbonate.
What is the SMILES notation for benzyl 1-thiocyanatoethyl carbonate?
The canonical SMILES for benzyl 1-thiocyanatoethyl carbonate is CC(OC(=O)OCc1ccccc1)SC#N.
What is the InChIKey of benzyl 1-thiocyanatoethyl carbonate?
The InChIKey is PBQGJBVTNJGNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3S/c1-9(16-8-12)15-11(13)14-7-10-5-3-2-4-6-10/h2-6,9H,7H2,1H3.
What are the key properties of benzyl 1-thiocyanatoethyl carbonate?
benzyl 1-thiocyanatoethyl carbonate has a molecular weight of 237.28 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-thiocyanatoethyl carbonate is sourced from PubChem (CID 14026956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).