2-Isothiocyanato-1-nonene

C10H17NS — CID 13429046

IUPAC2-isothiocyanatonon-1-ene
SMILESC=C(CCCCCCC)N=C=S
InChIInChI=1S/C10H17NS/c1-3-4-5-6-7-8-10(2)11-9-12/h2-8H2,1H3
InChIKeyMNCLULARCRNCPP-UHFFFAOYSA-N
MW183.32 g/mol
LogP3.96
Rot. Bonds7

About 2-Isothiocyanato-1-nonene

2-Isothiocyanato-1-nonene (PubChem CID 13429046) has the molecular formula C10H17NS and a molecular weight of 183.32 g/mol. Its IUPAC name is 2-isothiocyanatonon-1-ene.

Molecular Properties

Compound Name2-Isothiocyanato-1-nonene
PubChem CID13429046
Molecular FormulaC10H17NS
Molecular Weight183.32 g/mol
Exact Mass183.11
IUPAC Name2-isothiocyanatonon-1-ene
SMILESC=C(CCCCCCC)N=C=S
InChIInChI=1S/C10H17NS/c1-3-4-5-6-7-8-10(2)11-9-12/h2-8H2,1H3
InChIKeyMNCLULARCRNCPP-UHFFFAOYSA-N
XLogP3.96
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.32
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-Isothiocyanato-1-nonene?
The IUPAC name of 2-Isothiocyanato-1-nonene (CID 13429046) is 2-isothiocyanatonon-1-ene.
What is the SMILES notation for 2-Isothiocyanato-1-nonene?
The canonical SMILES for 2-Isothiocyanato-1-nonene is C=C(CCCCCCC)N=C=S.
What is the InChIKey of 2-Isothiocyanato-1-nonene?
The InChIKey is MNCLULARCRNCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NS/c1-3-4-5-6-7-8-10(2)11-9-12/h2-8H2,1H3.
What are the key properties of 2-Isothiocyanato-1-nonene?
2-Isothiocyanato-1-nonene has a molecular weight of 183.32 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-Isothiocyanato-1-nonene is sourced from PubChem (CID 13429046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).