(2Z,4Z)-4-(4-fluoro-1-oxothian-4-yl)-2-methylhexa-2,4-dien-1-imine

C12H18FNOS — CID 166125096

IUPAC(2Z,4Z)-4-(4-fluoro-1-oxothian-4-yl)-2-methylhexa-2,4-dien-1-imine
SMILES[H]/N=C/C(C)=C\C(=C\C)C1(F)CCS(=O)CC1
InChIInChI=1S/C12H18FNOS/c1-3-11(8-10(2)9-14)12(13)4-6-16(15)7-5-12/h3,8-9,14H,4-7H2,1-2H3/b10-8-,11-3-,14-9+
InChIKeyHEAWTQWFPWGDEG-AKYCEFJLSA-N
MW243.35 g/mol
LogP2.78
Rot. Bonds3

About (2Z,4Z)-4-(4-fluoro-1-oxothian-4-yl)-2-methylhexa-2,4-dien-1-imine

(2Z,4Z)-4-(4-fluoro-1-oxothian-4-yl)-2-methylhexa-2,4-dien-1-imine (PubChem CID 166125096) has the molecular formula C12H18FNOS and a molecular weight of 243.35 g/mol. Its IUPAC name is (2Z,4Z)-4-(4-fluoro-1-oxothian-4-yl)-2-methylhexa-2,4-dien-1-imine.

Molecular Properties

Compound Name(2Z,4Z)-4-(4-fluoro-1-oxothian-4-yl)-2-methylhexa-2,4-dien-1-imine
PubChem CID166125096
Molecular FormulaC12H18FNOS
Molecular Weight243.35 g/mol
Exact Mass243.11
IUPAC Name(2Z,4Z)-4-(4-fluoro-1-oxothian-4-yl)-2-methylhexa-2,4-dien-1-imine
SMILES[H]/N=C/C(C)=C\C(=C\C)C1(F)CCS(=O)CC1
InChIInChI=1S/C12H18FNOS/c1-3-11(8-10(2)9-14)12(13)4-6-16(15)7-5-12/h3,8-9,14H,4-7H2,1-2H3/b10-8-,11-3-,14-9+
InChIKeyHEAWTQWFPWGDEG-AKYCEFJLSA-N
XLogP2.78
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-4-(4-fluoro-1-oxothian-4-yl)-2-methylhexa-2,4-dien-1-imine?
The IUPAC name of (2Z,4Z)-4-(4-fluoro-1-oxothian-4-yl)-2-methylhexa-2,4-dien-1-imine (CID 166125096) is (2Z,4Z)-4-(4-fluoro-1-oxothian-4-yl)-2-methylhexa-2,4-dien-1-imine.
What is the SMILES notation for (2Z,4Z)-4-(4-fluoro-1-oxothian-4-yl)-2-methylhexa-2,4-dien-1-imine?
The canonical SMILES for (2Z,4Z)-4-(4-fluoro-1-oxothian-4-yl)-2-methylhexa-2,4-dien-1-imine is [H]/N=C/C(C)=C\C(=C\C)C1(F)CCS(=O)CC1.
What is the InChIKey of (2Z,4Z)-4-(4-fluoro-1-oxothian-4-yl)-2-methylhexa-2,4-dien-1-imine?
The InChIKey is HEAWTQWFPWGDEG-AKYCEFJLSA-N. The full InChI is InChI=1S/C12H18FNOS/c1-3-11(8-10(2)9-14)12(13)4-6-16(15)7-5-12/h3,8-9,14H,4-7H2,1-2H3/b10-8-,11-3-,14-9+.
What are the key properties of (2Z,4Z)-4-(4-fluoro-1-oxothian-4-yl)-2-methylhexa-2,4-dien-1-imine?
(2Z,4Z)-4-(4-fluoro-1-oxothian-4-yl)-2-methylhexa-2,4-dien-1-imine has a molecular weight of 243.35 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-4-(4-fluoro-1-oxothian-4-yl)-2-methylhexa-2,4-dien-1-imine is sourced from PubChem (CID 166125096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).