2-isocyanatooct-1-ene-1-thione

C9H13NOS — CID 155695120

IUPAC2-isocyanatooct-1-ene-1-thione
SMILESCCCCCCC(=C=S)N=C=O
InChIInChI=1S/C9H13NOS/c1-2-3-4-5-6-9(7-12)10-8-11/h2-6H2,1H3
InChIKeyHUACPUJQKFWWSF-UHFFFAOYSA-N
MW183.28 g/mol
LogP2.78
Rot. Bonds6

About 2-isocyanatooct-1-ene-1-thione

2-isocyanatooct-1-ene-1-thione (PubChem CID 155695120) has the molecular formula C9H13NOS and a molecular weight of 183.28 g/mol. Its IUPAC name is 2-isocyanatooct-1-ene-1-thione.

Molecular Properties

Compound Name2-isocyanatooct-1-ene-1-thione
PubChem CID155695120
Molecular FormulaC9H13NOS
Molecular Weight183.28 g/mol
Exact Mass183.07
IUPAC Name2-isocyanatooct-1-ene-1-thione
SMILESCCCCCCC(=C=S)N=C=O
InChIInChI=1S/C9H13NOS/c1-2-3-4-5-6-9(7-12)10-8-11/h2-6H2,1H3
InChIKeyHUACPUJQKFWWSF-UHFFFAOYSA-N
XLogP2.78
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.28
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

nonanoyl isothiocyanate
CID 19774855
1-isocyanatodotriacontane
CID 87857577
2-pentyltetradec-1-en-1-one
CID 175773273
carbon dioxide;tricosanoic acid
CID 162218172
henicosanoyl cyanide
CID 54273514
N-hydroxy-N-isocyanatoheptanamide
CID 87681790
2-hydroxytetradecanoyl isothiocyanate
CID 71375409
hexadecanoic acid;nickel
CID 87149195
hexadecanoic acid;pentanedioic acid
CID 159789250
nickel;octan-2-one
CID 174810035
icosanoic acid;nickel
CID 88817802
1-isothiocyanatotetracosane
CID 175827875

Frequently Asked Questions

What is the IUPAC name of 2-isocyanatooct-1-ene-1-thione?
The IUPAC name of 2-isocyanatooct-1-ene-1-thione (CID 155695120) is 2-isocyanatooct-1-ene-1-thione.
What is the SMILES notation for 2-isocyanatooct-1-ene-1-thione?
The canonical SMILES for 2-isocyanatooct-1-ene-1-thione is CCCCCCC(=C=S)N=C=O.
What is the InChIKey of 2-isocyanatooct-1-ene-1-thione?
The InChIKey is HUACPUJQKFWWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NOS/c1-2-3-4-5-6-9(7-12)10-8-11/h2-6H2,1H3.
What are the key properties of 2-isocyanatooct-1-ene-1-thione?
2-isocyanatooct-1-ene-1-thione has a molecular weight of 183.28 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanatooct-1-ene-1-thione is sourced from PubChem (CID 155695120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).