(2E,4Z)-3-isothiocyanatohepta-2,4-diene

C8H11NS — CID 122487955

IUPAC(2E,4Z)-3-isothiocyanatohepta-2,4-diene
SMILESC/C=C(\C=C/CC)N=C=S
InChIInChI=1S/C8H11NS/c1-3-5-6-8(4-2)9-7-10/h4-6H,3H2,1-2H3/b6-5-,8-4+
InChIKeyWQCQSSBWLGLEPE-QNMAEOQASA-N
MW153.25 g/mol
LogP2.96
Rot. Bonds3

About (2E,4Z)-3-isothiocyanatohepta-2,4-diene

(2E,4Z)-3-isothiocyanatohepta-2,4-diene (PubChem CID 122487955) has the molecular formula C8H11NS and a molecular weight of 153.25 g/mol. Its IUPAC name is (2E,4Z)-3-isothiocyanatohepta-2,4-diene.

Molecular Properties

Compound Name(2E,4Z)-3-isothiocyanatohepta-2,4-diene
PubChem CID122487955
Molecular FormulaC8H11NS
Molecular Weight153.25 g/mol
Exact Mass153.06
IUPAC Name(2E,4Z)-3-isothiocyanatohepta-2,4-diene
SMILESC/C=C(\C=C/CC)N=C=S
InChIInChI=1S/C8H11NS/c1-3-5-6-8(4-2)9-7-10/h4-6H,3H2,1-2H3/b6-5-,8-4+
InChIKeyWQCQSSBWLGLEPE-QNMAEOQASA-N
XLogP2.96
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.25
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-3-isothiocyanatohepta-2,4-diene?
The IUPAC name of (2E,4Z)-3-isothiocyanatohepta-2,4-diene (CID 122487955) is (2E,4Z)-3-isothiocyanatohepta-2,4-diene.
What is the SMILES notation for (2E,4Z)-3-isothiocyanatohepta-2,4-diene?
The canonical SMILES for (2E,4Z)-3-isothiocyanatohepta-2,4-diene is C/C=C(\C=C/CC)N=C=S.
What is the InChIKey of (2E,4Z)-3-isothiocyanatohepta-2,4-diene?
The InChIKey is WQCQSSBWLGLEPE-QNMAEOQASA-N. The full InChI is InChI=1S/C8H11NS/c1-3-5-6-8(4-2)9-7-10/h4-6H,3H2,1-2H3/b6-5-,8-4+.
What are the key properties of (2E,4Z)-3-isothiocyanatohepta-2,4-diene?
(2E,4Z)-3-isothiocyanatohepta-2,4-diene has a molecular weight of 153.25 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-3-isothiocyanatohepta-2,4-diene is sourced from PubChem (CID 122487955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).