(Z)-4-methyliminopent-2-enethial

C6H9NS — CID 129209386

IUPAC(Z)-4-methyliminopent-2-enethial
SMILESC/N=C(C)/C=C\C=S
InChIInChI=1S/C6H9NS/c1-6(7-2)4-3-5-8/h3-5H,1-2H3/b4-3-,7-6+
InChIKeyZXDKXMWRJOTJHT-WWVFNRLHSA-N
MW127.21 g/mol
LogP1.63
Rot. Bonds2

About (Z)-4-methyliminopent-2-enethial

(Z)-4-methyliminopent-2-enethial (PubChem CID 129209386) has the molecular formula C6H9NS and a molecular weight of 127.21 g/mol. Its IUPAC name is (Z)-4-methyliminopent-2-enethial.

Molecular Properties

Compound Name(Z)-4-methyliminopent-2-enethial
PubChem CID129209386
Molecular FormulaC6H9NS
Molecular Weight127.21 g/mol
Exact Mass127.05
IUPAC Name(Z)-4-methyliminopent-2-enethial
SMILESC/N=C(C)/C=C\C=S
InChIInChI=1S/C6H9NS/c1-6(7-2)4-3-5-8/h3-5H,1-2H3/b4-3-,7-6+
InChIKeyZXDKXMWRJOTJHT-WWVFNRLHSA-N
XLogP1.63
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.21
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-methyliminopent-2-enethial?
The IUPAC name of (Z)-4-methyliminopent-2-enethial (CID 129209386) is (Z)-4-methyliminopent-2-enethial.
What is the SMILES notation for (Z)-4-methyliminopent-2-enethial?
The canonical SMILES for (Z)-4-methyliminopent-2-enethial is C/N=C(C)/C=C\C=S.
What is the InChIKey of (Z)-4-methyliminopent-2-enethial?
The InChIKey is ZXDKXMWRJOTJHT-WWVFNRLHSA-N. The full InChI is InChI=1S/C6H9NS/c1-6(7-2)4-3-5-8/h3-5H,1-2H3/b4-3-,7-6+.
What are the key properties of (Z)-4-methyliminopent-2-enethial?
(Z)-4-methyliminopent-2-enethial has a molecular weight of 127.21 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-methyliminopent-2-enethial is sourced from PubChem (CID 129209386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).