[(Z)-2,5-dimethylhex-3-en-2-yl] methanimidothioate

C9H17NS — CID 142338282

IUPAC[(Z)-2,5-dimethylhex-3-en-2-yl] methanimidothioate
SMILES[H]/N=C/SC(C)(C)/C=C\C(C)C
InChIInChI=1S/C9H17NS/c1-8(2)5-6-9(3,4)11-7-10/h5-8,10H,1-4H3/b6-5-,10-7+
InChIKeyWTKNYNLIBUUECD-ZZWPSLBBSA-N
MW171.31 g/mol
LogP3.32
Rot. Bonds4

About [(Z)-2,5-dimethylhex-3-en-2-yl] methanimidothioate

[(Z)-2,5-dimethylhex-3-en-2-yl] methanimidothioate (PubChem CID 142338282) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is [(Z)-2,5-dimethylhex-3-en-2-yl] methanimidothioate.

Molecular Properties

Compound Name[(Z)-2,5-dimethylhex-3-en-2-yl] methanimidothioate
PubChem CID142338282
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name[(Z)-2,5-dimethylhex-3-en-2-yl] methanimidothioate
SMILES[H]/N=C/SC(C)(C)/C=C\C(C)C
InChIInChI=1S/C9H17NS/c1-8(2)5-6-9(3,4)11-7-10/h5-8,10H,1-4H3/b6-5-,10-7+
InChIKeyWTKNYNLIBUUECD-ZZWPSLBBSA-N
XLogP3.32
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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

propan-2-yl methanimidothioate
CID 89365201
(Z)-2,5,5,8-tetramethylnon-6-en-3-one
CID 130218616
(3E,5E)-2,2,7-trimethylocta-3,5-diene
CID 166040106
(3S,4R,5E)-3,4,7-trimethylocta-1,5-dien-4-ol
CID 10374826
1-imino-2-methylpropane-2-thiol
CID 89088380
methanimidoyl methanimidothioate;propane
CID 142059269
methanimidate;methylazanium
CID 158284762
(E,2R)-3,3-difluoro-6-methylhept-4-en-2-amine
CID 162597961
(Z)-5,5-difluoro-2-methylhept-3-ene
CID 130329912
3-methylbut-1-en-1-amine;hydrochloride
CID 53405415
3-methylbut-2-enyl methanimidothioate
CID 155383674
(4Z)-2,6-dimethylhepta-1,4-dien-3-imine
CID 123954860

Frequently Asked Questions

What is the IUPAC name of [(Z)-2,5-dimethylhex-3-en-2-yl] methanimidothioate?
The IUPAC name of [(Z)-2,5-dimethylhex-3-en-2-yl] methanimidothioate (CID 142338282) is [(Z)-2,5-dimethylhex-3-en-2-yl] methanimidothioate.
What is the SMILES notation for [(Z)-2,5-dimethylhex-3-en-2-yl] methanimidothioate?
The canonical SMILES for [(Z)-2,5-dimethylhex-3-en-2-yl] methanimidothioate is [H]/N=C/SC(C)(C)/C=C\C(C)C.
What is the InChIKey of [(Z)-2,5-dimethylhex-3-en-2-yl] methanimidothioate?
The InChIKey is WTKNYNLIBUUECD-ZZWPSLBBSA-N. The full InChI is InChI=1S/C9H17NS/c1-8(2)5-6-9(3,4)11-7-10/h5-8,10H,1-4H3/b6-5-,10-7+.
What are the key properties of [(Z)-2,5-dimethylhex-3-en-2-yl] methanimidothioate?
[(Z)-2,5-dimethylhex-3-en-2-yl] methanimidothioate has a molecular weight of 171.31 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2,5-dimethylhex-3-en-2-yl] methanimidothioate is sourced from PubChem (CID 142338282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).