4-isothiocyanatohepta-2,5-diene

C8H11NS — CID 91390832

IUPAC4-isothiocyanatohepta-2,5-diene
SMILESCC=CC(C=CC)N=C=S
InChIInChI=1S/C8H11NS/c1-3-5-8(6-4-2)9-7-10/h3-6,8H,1-2H3
InChIKeyCNFUHHNZITVFNU-UHFFFAOYSA-N
MW153.25 g/mol
LogP2.61
Rot. Bonds3

About 4-isothiocyanatohepta-2,5-diene

4-isothiocyanatohepta-2,5-diene (PubChem CID 91390832) has the molecular formula C8H11NS and a molecular weight of 153.25 g/mol. Its IUPAC name is 4-isothiocyanatohepta-2,5-diene.

Molecular Properties

Compound Name4-isothiocyanatohepta-2,5-diene
PubChem CID91390832
Molecular FormulaC8H11NS
Molecular Weight153.25 g/mol
Exact Mass153.06
IUPAC Name4-isothiocyanatohepta-2,5-diene
SMILESCC=CC(C=CC)N=C=S
InChIInChI=1S/C8H11NS/c1-3-5-8(6-4-2)9-7-10/h3-6,8H,1-2H3
InChIKeyCNFUHHNZITVFNU-UHFFFAOYSA-N
XLogP2.61
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 ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-isothiocyanatohepta-2,5-diene?
The IUPAC name of 4-isothiocyanatohepta-2,5-diene (CID 91390832) is 4-isothiocyanatohepta-2,5-diene.
What is the SMILES notation for 4-isothiocyanatohepta-2,5-diene?
The canonical SMILES for 4-isothiocyanatohepta-2,5-diene is CC=CC(C=CC)N=C=S.
What is the InChIKey of 4-isothiocyanatohepta-2,5-diene?
The InChIKey is CNFUHHNZITVFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NS/c1-3-5-8(6-4-2)9-7-10/h3-6,8H,1-2H3.
What are the key properties of 4-isothiocyanatohepta-2,5-diene?
4-isothiocyanatohepta-2,5-diene has a molecular weight of 153.25 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isothiocyanatohepta-2,5-diene is sourced from PubChem (CID 91390832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).