1-(2-chloroethylsulfanyl)-1-isocyanatoethane

C5H8ClNOS — CID 21490454

IUPAC1-(2-chloroethylsulfanyl)-1-isocyanatoethane
SMILESCC(N=C=O)SCCCl
InChIInChI=1S/C5H8ClNOS/c1-5(7-4-8)9-3-2-6/h5H,2-3H2,1H3
InChIKeyNFZJYMPZMBMLOD-UHFFFAOYSA-N
MW165.64 g/mol
LogP1.64
Rot. Bonds4

About 1-(2-chloroethylsulfanyl)-1-isocyanatoethane

1-(2-chloroethylsulfanyl)-1-isocyanatoethane (PubChem CID 21490454) has the molecular formula C5H8ClNOS and a molecular weight of 165.64 g/mol. Its IUPAC name is 1-(2-chloroethylsulfanyl)-1-isocyanatoethane.

Molecular Properties

Compound Name1-(2-chloroethylsulfanyl)-1-isocyanatoethane
PubChem CID21490454
Molecular FormulaC5H8ClNOS
Molecular Weight165.64 g/mol
Exact Mass165.00
IUPAC Name1-(2-chloroethylsulfanyl)-1-isocyanatoethane
SMILESCC(N=C=O)SCCCl
InChIInChI=1S/C5H8ClNOS/c1-5(7-4-8)9-3-2-6/h5H,2-3H2,1H3
InChIKeyNFZJYMPZMBMLOD-UHFFFAOYSA-N
XLogP1.64
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.64
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(disulfanyl)-1-isocyanatoethane
CID 174657976
1-chloro-4-isocyanatopentane
CID 158579736
(2R,3S)-3-(2-chloroethylsulfanyl)butan-2-ol
CID 55300966
(2R)-1-chloro-2-isocyanato-3-methylbutane
CID 101070723
2-(2-chloroethylsulfanyl)-4-methylpentane
CID 130519710
1-isocyanato-3-propan-2-ylsulfanylpropane
CID 21490448
(3S)-2-chloro-3-isocyanatobutane
CID 163897337
2-(2,2-diisocyanatoethylsulfanyl)-1-isocyanatopropane
CID 141395723
2-isocyanato-3-methylbutane
CID 53399131
(2S,3S)-2-isocyanato-3-methylpentane
CID 95014485
2-isocyanato-3-methylpentane
CID 63109842
1-(2-hydroxy-3-isocyanatobutyl)sulfanyl-3-isocyanatobutan-2-ol
CID 88767941

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethylsulfanyl)-1-isocyanatoethane?
The IUPAC name of 1-(2-chloroethylsulfanyl)-1-isocyanatoethane (CID 21490454) is 1-(2-chloroethylsulfanyl)-1-isocyanatoethane.
What is the SMILES notation for 1-(2-chloroethylsulfanyl)-1-isocyanatoethane?
The canonical SMILES for 1-(2-chloroethylsulfanyl)-1-isocyanatoethane is CC(N=C=O)SCCCl.
What is the InChIKey of 1-(2-chloroethylsulfanyl)-1-isocyanatoethane?
The InChIKey is NFZJYMPZMBMLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8ClNOS/c1-5(7-4-8)9-3-2-6/h5H,2-3H2,1H3.
What are the key properties of 1-(2-chloroethylsulfanyl)-1-isocyanatoethane?
1-(2-chloroethylsulfanyl)-1-isocyanatoethane has a molecular weight of 165.64 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethylsulfanyl)-1-isocyanatoethane is sourced from PubChem (CID 21490454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).