4-(2-isothiocyanato-1-phenylmethoxybut-3-enyl)-2,2-dimethyl-1,3-dioxolane

C17H21NO3S — CID 132577378

IUPAC4-(2-isothiocyanato-1-phenylmethoxybut-3-enyl)-2,2-dimethyl-1,3-dioxolane
SMILESC=CC(N=C=S)C(OCc1ccccc1)C1COC(C)(C)O1
InChIInChI=1S/C17H21NO3S/c1-4-14(18-12-22)16(15-11-20-17(2,3)21-15)19-10-13-8-6-5-7-9-13/h4-9,14-16H,1,10-11H2,2-3H3
InChIKeyGJYQXLLWCVLEJD-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.38
Rot. Bonds7

About 4-(2-isothiocyanato-1-phenylmethoxybut-3-enyl)-2,2-dimethyl-1,3-dioxolane

4-(2-isothiocyanato-1-phenylmethoxybut-3-enyl)-2,2-dimethyl-1,3-dioxolane (PubChem CID 132577378) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is 4-(2-isothiocyanato-1-phenylmethoxybut-3-enyl)-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name4-(2-isothiocyanato-1-phenylmethoxybut-3-enyl)-2,2-dimethyl-1,3-dioxolane
PubChem CID132577378
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name4-(2-isothiocyanato-1-phenylmethoxybut-3-enyl)-2,2-dimethyl-1,3-dioxolane
SMILESC=CC(N=C=S)C(OCc1ccccc1)C1COC(C)(C)O1
InChIInChI=1S/C17H21NO3S/c1-4-14(18-12-22)16(15-11-20-17(2,3)21-15)19-10-13-8-6-5-7-9-13/h4-9,14-16H,1,10-11H2,2-3H3
InChIKeyGJYQXLLWCVLEJD-UHFFFAOYSA-N
XLogP3.38
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(4R)-2,2-dimethyl-4-[(1S,2R)-2-[(2R)-oxiran-2-yl]-1,2-bis(phenylmethoxy)ethyl]-1,3-dioxolane
CID 102375766
(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypent-4-en-2-ol
CID 134906102
(2S,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3,4-tris(phenylmethoxy)butan-1-ol
CID 15385583
(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyacetaldehyde
CID 10729339
(4S)-2,2-dimethyl-4-[(2R,3S)-3-methyl-2-phenylmethoxypent-4-enyl]-1,3-dioxolane
CID 10661190
(4R)-2,2-dimethyl-4-[(E,1R)-2-methyl-1-phenylmethoxybut-2-enyl]-1,3-dioxolane
CID 15311099
(4R)-2,2-dimethyl-4-[(1S)-1-phenylmethoxybut-3-ynyl]-1,3-dioxolane
CID 146166797
methyl (2E,4E,6R,7S)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4,6-trimethyl-7-phenylmethoxyhepta-2,4-dienoate
CID 11361240
ethyl (E,4S,5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5,6-tris(phenylmethoxy)hex-2-enoate
CID 11478530
(1S,2S)-2-[[2-[[(1S,2S)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethoxy]methyl]phenyl]methoxy]-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 102376072
(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-methoxy-N-methyl-2-phenylmethoxyacetamide
CID 101470087
methyl (E,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxybut-2-enoate
CID 11716472

Frequently Asked Questions

What is the IUPAC name of 4-(2-isothiocyanato-1-phenylmethoxybut-3-enyl)-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of 4-(2-isothiocyanato-1-phenylmethoxybut-3-enyl)-2,2-dimethyl-1,3-dioxolane (CID 132577378) is 4-(2-isothiocyanato-1-phenylmethoxybut-3-enyl)-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for 4-(2-isothiocyanato-1-phenylmethoxybut-3-enyl)-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for 4-(2-isothiocyanato-1-phenylmethoxybut-3-enyl)-2,2-dimethyl-1,3-dioxolane is C=CC(N=C=S)C(OCc1ccccc1)C1COC(C)(C)O1.
What is the InChIKey of 4-(2-isothiocyanato-1-phenylmethoxybut-3-enyl)-2,2-dimethyl-1,3-dioxolane?
The InChIKey is GJYQXLLWCVLEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-4-14(18-12-22)16(15-11-20-17(2,3)21-15)19-10-13-8-6-5-7-9-13/h4-9,14-16H,1,10-11H2,2-3H3.
What are the key properties of 4-(2-isothiocyanato-1-phenylmethoxybut-3-enyl)-2,2-dimethyl-1,3-dioxolane?
4-(2-isothiocyanato-1-phenylmethoxybut-3-enyl)-2,2-dimethyl-1,3-dioxolane has a molecular weight of 319.43 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-isothiocyanato-1-phenylmethoxybut-3-enyl)-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 132577378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).