[(2E)-hepta-2,6-dien-2-yl] N-methylethanimidothioate

C10H17NS — CID 121462306

IUPAC[(2E)-hepta-2,6-dien-2-yl] N-methylethanimidothioate
SMILESC=CCC/C=C(\C)S/C(C)=N/C
InChIInChI=1S/C10H17NS/c1-5-6-7-8-9(2)12-10(3)11-4/h5,8H,1,6-7H2,2-4H3/b9-8+,11-10+
InChIKeyIBZQSJFOZALNCD-BNFZFUHLSA-N
MW183.32 g/mol
LogP3.64
Rot. Bonds4

About [(2E)-hepta-2,6-dien-2-yl] N-methylethanimidothioate

[(2E)-hepta-2,6-dien-2-yl] N-methylethanimidothioate (PubChem CID 121462306) has the molecular formula C10H17NS and a molecular weight of 183.32 g/mol. Its IUPAC name is [(2E)-hepta-2,6-dien-2-yl] N-methylethanimidothioate.

Molecular Properties

Compound Name[(2E)-hepta-2,6-dien-2-yl] N-methylethanimidothioate
PubChem CID121462306
Molecular FormulaC10H17NS
Molecular Weight183.32 g/mol
Exact Mass183.11
IUPAC Name[(2E)-hepta-2,6-dien-2-yl] N-methylethanimidothioate
SMILESC=CCC/C=C(\C)S/C(C)=N/C
InChIInChI=1S/C10H17NS/c1-5-6-7-8-9(2)12-10(3)11-4/h5,8H,1,6-7H2,2-4H3/b9-8+,11-10+
InChIKeyIBZQSJFOZALNCD-BNFZFUHLSA-N
XLogP3.64
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.32
LogP ≤ 53.64
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': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

CID 121330080
CID 121330080
CID 129180624
CID 129180624
CID 134270709
CID 134270709
CID 142009885
CID 142009885
CID 142009889
CID 142009889
CID 143892380
CID 143892380
CID 154972392
CID 154972392
CID 155062369
CID 155062369
CID 155458351
CID 155458351
CID 156206995
CID 156206995
CID 166814639
CID 166814639
CID 170703359
CID 170703359

Frequently Asked Questions

What is the IUPAC name of [(2E)-hepta-2,6-dien-2-yl] N-methylethanimidothioate?
The IUPAC name of [(2E)-hepta-2,6-dien-2-yl] N-methylethanimidothioate (CID 121462306) is [(2E)-hepta-2,6-dien-2-yl] N-methylethanimidothioate.
What is the SMILES notation for [(2E)-hepta-2,6-dien-2-yl] N-methylethanimidothioate?
The canonical SMILES for [(2E)-hepta-2,6-dien-2-yl] N-methylethanimidothioate is C=CCC/C=C(\C)S/C(C)=N/C.
What is the InChIKey of [(2E)-hepta-2,6-dien-2-yl] N-methylethanimidothioate?
The InChIKey is IBZQSJFOZALNCD-BNFZFUHLSA-N. The full InChI is InChI=1S/C10H17NS/c1-5-6-7-8-9(2)12-10(3)11-4/h5,8H,1,6-7H2,2-4H3/b9-8+,11-10+.
What are the key properties of [(2E)-hepta-2,6-dien-2-yl] N-methylethanimidothioate?
[(2E)-hepta-2,6-dien-2-yl] N-methylethanimidothioate has a molecular weight of 183.32 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-hepta-2,6-dien-2-yl] N-methylethanimidothioate is sourced from PubChem (CID 121462306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).