1-iodo-1-isothiocyanatoethane

C3H4INS — CID 19069723

IUPAC1-iodo-1-isothiocyanatoethane
SMILESCC(I)N=C=S
InChIInChI=1S/C3H4INS/c1-3(4)5-2-6/h3H,1H3
InChIKeyNOHXMUNHSOOFPF-UHFFFAOYSA-N
MW213.04 g/mol
LogP1.87
Rot. Bonds1

About 1-iodo-1-isothiocyanatoethane

1-iodo-1-isothiocyanatoethane (PubChem CID 19069723) has the molecular formula C3H4INS and a molecular weight of 213.04 g/mol. Its IUPAC name is 1-iodo-1-isothiocyanatoethane.

Molecular Properties

Compound Name1-iodo-1-isothiocyanatoethane
PubChem CID19069723
Molecular FormulaC3H4INS
Molecular Weight213.04 g/mol
Exact Mass212.91
IUPAC Name1-iodo-1-isothiocyanatoethane
SMILESCC(I)N=C=S
InChIInChI=1S/C3H4INS/c1-3(4)5-2-6/h3H,1H3
InChIKeyNOHXMUNHSOOFPF-UHFFFAOYSA-N
XLogP1.87
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.04
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-iodo-1-isothiocyanato-2-methylpropane
CID 88781498
1-bromo-1-isothiocyanatoethane
CID 19069709
1-isothiocyanatoethanamine
CID 18704976
2-isothiocyanatopropanoic acid
CID 53430545
(2S)-2-isothiocyanatopropanoic acid
CID 95479570
1-[isothiocyanato-(4-methylphenyl)methyl]-4-methylbenzene
CID 21312365
(2R)-2-isothiocyanato-6-methylheptane
CID 7160562
2-isothiocyanato-N-methyl-N-propan-2-ylpropan-1-amine
CID 130573901
1-isothiocyanatoethyl acetate
CID 87196240
methyl (2R)-2-isothiocyanatopropanoate
CID 7131461
N-isothiocyanato-2,4-dimethylpentan-3-imine
CID 134862053
methyl (2R)-2-isothiocyanato-3-methylbutanoate
CID 7160616

Frequently Asked Questions

What is the IUPAC name of 1-iodo-1-isothiocyanatoethane?
The IUPAC name of 1-iodo-1-isothiocyanatoethane (CID 19069723) is 1-iodo-1-isothiocyanatoethane.
What is the SMILES notation for 1-iodo-1-isothiocyanatoethane?
The canonical SMILES for 1-iodo-1-isothiocyanatoethane is CC(I)N=C=S.
What is the InChIKey of 1-iodo-1-isothiocyanatoethane?
The InChIKey is NOHXMUNHSOOFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4INS/c1-3(4)5-2-6/h3H,1H3.
What are the key properties of 1-iodo-1-isothiocyanatoethane?
1-iodo-1-isothiocyanatoethane has a molecular weight of 213.04 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-1-isothiocyanatoethane is sourced from PubChem (CID 19069723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).