3-isothiocyanatohex-3-ene

C7H11NS — CID 23279259

IUPAC3-isothiocyanatohex-3-ene
SMILESCCC=C(CC)N=C=S
InChIInChI=1S/C7H11NS/c1-3-5-7(4-2)8-6-9/h5H,3-4H2,1-2H3
InChIKeyVUFVTHBCSOESNU-UHFFFAOYSA-N
MW141.24 g/mol
LogP2.79
Rot. Bonds3

About 3-isothiocyanatohex-3-ene

3-isothiocyanatohex-3-ene (PubChem CID 23279259) has the molecular formula C7H11NS and a molecular weight of 141.24 g/mol. Its IUPAC name is 3-isothiocyanatohex-3-ene.

Molecular Properties

Compound Name3-isothiocyanatohex-3-ene
PubChem CID23279259
Molecular FormulaC7H11NS
Molecular Weight141.24 g/mol
Exact Mass141.06
IUPAC Name3-isothiocyanatohex-3-ene
SMILESCCC=C(CC)N=C=S
InChIInChI=1S/C7H11NS/c1-3-5-7(4-2)8-6-9/h5H,3-4H2,1-2H3
InChIKeyVUFVTHBCSOESNU-UHFFFAOYSA-N
XLogP2.79
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.24
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(Z)-4-chloro-2-isothiocyanatopent-2-ene
CID 134988104
N-pent-2-en-2-ylmethanimine
CID 57118992
N-pent-2-en-3-ylmethanimine
CID 91032118
(2E,4Z)-3-isothiocyanatohepta-2,4-diene
CID 122487955
N-pent-2-en-3-ylprop-1-en-1-imine
CID 123290911
N-pent-2-en-3-ylhexa-1,4,5-trien-1-imine
CID 123640916
N-[(Z)-hex-3-en-3-yl]methanimine
CID 124182098
N-[(E)-hex-3-en-3-yl]methanimine
CID 130348791
N-[(Z)-pent-2-en-3-yl]methanimine
CID 142562625
N-[(Z)-pent-2-en-2-yl]methanimine
CID 144826809
N-[(E)-pent-2-en-3-yl]methanimine
CID 154483010
N-[(E)-pent-2-en-2-yl]methanimine
CID 154559491

Frequently Asked Questions

What is the IUPAC name of 3-isothiocyanatohex-3-ene?
The IUPAC name of 3-isothiocyanatohex-3-ene (CID 23279259) is 3-isothiocyanatohex-3-ene.
What is the SMILES notation for 3-isothiocyanatohex-3-ene?
The canonical SMILES for 3-isothiocyanatohex-3-ene is CCC=C(CC)N=C=S.
What is the InChIKey of 3-isothiocyanatohex-3-ene?
The InChIKey is VUFVTHBCSOESNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NS/c1-3-5-7(4-2)8-6-9/h5H,3-4H2,1-2H3.
What are the key properties of 3-isothiocyanatohex-3-ene?
3-isothiocyanatohex-3-ene has a molecular weight of 141.24 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isothiocyanatohex-3-ene is sourced from PubChem (CID 23279259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).