1-isothiocyanatoethyl acetate

C5H7NO2S — CID 87196240

IUPAC1-isothiocyanatoethyl acetate
SMILESCC(=O)OC(C)N=C=S
InChIInChI=1S/C5H7NO2S/c1-4(6-3-9)8-5(2)7/h4H,1-2H3
InChIKeyDTQBWTUWLLDKOA-UHFFFAOYSA-N
MW145.18 g/mol
LogP1.00
Rot. Bonds2

About 1-isothiocyanatoethyl acetate

1-isothiocyanatoethyl acetate (PubChem CID 87196240) has the molecular formula C5H7NO2S and a molecular weight of 145.18 g/mol. Its IUPAC name is 1-isothiocyanatoethyl acetate.

Molecular Properties

Compound Name1-isothiocyanatoethyl acetate
PubChem CID87196240
Molecular FormulaC5H7NO2S
Molecular Weight145.18 g/mol
Exact Mass145.02
IUPAC Name1-isothiocyanatoethyl acetate
SMILESCC(=O)OC(C)N=C=S
InChIInChI=1S/C5H7NO2S/c1-4(6-3-9)8-5(2)7/h4H,1-2H3
InChIKeyDTQBWTUWLLDKOA-UHFFFAOYSA-N
XLogP1.00
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.18
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-isothiocyanatopropanoic acid
CID 95479570
2-isothiocyanatopropanoic acid
CID 53430545
3-isocyanatobutan-2-yl acetate
CID 90360581
propan-2-yl acetate;hydrochloride
CID 87336432
(2-acetyloxy-1,2-dichloroethyl) acetate
CID 536148
(1-chloro-1-hydroxypropan-2-yl) acetate
CID 87865269
1-isocyanatoethyl (E)-3-hydroxy-2-methylprop-2-enoate
CID 139794747
1-(2-acetyloxypropyldiazenyl)propan-2-yl acetate
CID 22363633
2-chloropropane;methyl acetate
CID 157293612
(2S)-2-acetyloxypropanoic acid
CID 6326324
[(E,2R,5R)-5-acetyloxyhex-3-en-2-yl] acetate
CID 166437845
[(2S,3S,4S,5R)-3,4,5-triacetyloxyhexan-2-yl] acetate
CID 92643864

Frequently Asked Questions

What is the IUPAC name of 1-isothiocyanatoethyl acetate?
The IUPAC name of 1-isothiocyanatoethyl acetate (CID 87196240) is 1-isothiocyanatoethyl acetate.
What is the SMILES notation for 1-isothiocyanatoethyl acetate?
The canonical SMILES for 1-isothiocyanatoethyl acetate is CC(=O)OC(C)N=C=S.
What is the InChIKey of 1-isothiocyanatoethyl acetate?
The InChIKey is DTQBWTUWLLDKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO2S/c1-4(6-3-9)8-5(2)7/h4H,1-2H3.
What are the key properties of 1-isothiocyanatoethyl acetate?
1-isothiocyanatoethyl acetate has a molecular weight of 145.18 g/mol, XLogP of 1.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isothiocyanatoethyl acetate is sourced from PubChem (CID 87196240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).