(Z)-4-methylidene-7-sulfanyl-1-thiophen-2-ylhept-6-ene-1,3-dione

C12H12O2S2 — CID 89352857

IUPAC(Z)-4-methylidene-7-sulfanyl-1-thiophen-2-ylhept-6-ene-1,3-dione
SMILESC=C(C/C=C\S)C(=O)CC(=O)c1cccs1
InChIInChI=1S/C12H12O2S2/c1-9(4-2-6-15)10(13)8-11(14)12-5-3-7-16-12/h2-3,5-7,15H,1,4,8H2/b6-2-
InChIKeyGMNAXRFCZBHKSL-KXFIGUGUSA-N
MW252.36 g/mol
LogP3.28
Rot. Bonds6

About (Z)-4-methylidene-7-sulfanyl-1-thiophen-2-ylhept-6-ene-1,3-dione

(Z)-4-methylidene-7-sulfanyl-1-thiophen-2-ylhept-6-ene-1,3-dione (PubChem CID 89352857) has the molecular formula C12H12O2S2 and a molecular weight of 252.36 g/mol. Its IUPAC name is (Z)-4-methylidene-7-sulfanyl-1-thiophen-2-ylhept-6-ene-1,3-dione.

Molecular Properties

Compound Name(Z)-4-methylidene-7-sulfanyl-1-thiophen-2-ylhept-6-ene-1,3-dione
PubChem CID89352857
Molecular FormulaC12H12O2S2
Molecular Weight252.36 g/mol
Exact Mass252.03
IUPAC Name(Z)-4-methylidene-7-sulfanyl-1-thiophen-2-ylhept-6-ene-1,3-dione
SMILESC=C(C/C=C\S)C(=O)CC(=O)c1cccs1
InChIInChI=1S/C12H12O2S2/c1-9(4-2-6-15)10(13)8-11(14)12-5-3-7-16-12/h2-3,5-7,15H,1,4,8H2/b6-2-
InChIKeyGMNAXRFCZBHKSL-KXFIGUGUSA-N
XLogP3.28
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,4-dioxo-4-thiophen-2-ylbutanoic acid
CID 2771674
1-(2-sulfanylphenyl)-3-thiophen-2-ylpropane-1,3-dione
CID 154715547
amino 3-oxo-3-thiophen-2-ylpropanoate
CID 68635142
1-thiophen-2-ylpropan-1-one
CID 26179
sodium thiophene-2-carboxylate
CID 23672340
formaldehyde;thiophene-2-carboxylic acid
CID 158716916
4,4,4-trichloro-3-imino-1-thiophen-2-ylbutan-1-one
CID 6943805
N,N-diethyl-3-oxo-3-thiophen-2-ylpropanamide
CID 22925217
1-(4-prop-2-enoxyphenyl)-3-thiophen-2-ylpropane-1,3-dione
CID 18175606
europium;1-(4-fluorophenyl)-3-thiophen-2-ylpropane-1,3-dione
CID 157335642
N-sulfanylthiophene-2-carboxamide
CID 87476143
3-propan-2-ylimino-1-thiophen-2-ylpropan-1-one
CID 91401022

Frequently Asked Questions

What is the IUPAC name of (Z)-4-methylidene-7-sulfanyl-1-thiophen-2-ylhept-6-ene-1,3-dione?
The IUPAC name of (Z)-4-methylidene-7-sulfanyl-1-thiophen-2-ylhept-6-ene-1,3-dione (CID 89352857) is (Z)-4-methylidene-7-sulfanyl-1-thiophen-2-ylhept-6-ene-1,3-dione.
What is the SMILES notation for (Z)-4-methylidene-7-sulfanyl-1-thiophen-2-ylhept-6-ene-1,3-dione?
The canonical SMILES for (Z)-4-methylidene-7-sulfanyl-1-thiophen-2-ylhept-6-ene-1,3-dione is C=C(C/C=C\S)C(=O)CC(=O)c1cccs1.
What is the InChIKey of (Z)-4-methylidene-7-sulfanyl-1-thiophen-2-ylhept-6-ene-1,3-dione?
The InChIKey is GMNAXRFCZBHKSL-KXFIGUGUSA-N. The full InChI is InChI=1S/C12H12O2S2/c1-9(4-2-6-15)10(13)8-11(14)12-5-3-7-16-12/h2-3,5-7,15H,1,4,8H2/b6-2-.
What are the key properties of (Z)-4-methylidene-7-sulfanyl-1-thiophen-2-ylhept-6-ene-1,3-dione?
(Z)-4-methylidene-7-sulfanyl-1-thiophen-2-ylhept-6-ene-1,3-dione has a molecular weight of 252.36 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-methylidene-7-sulfanyl-1-thiophen-2-ylhept-6-ene-1,3-dione is sourced from PubChem (CID 89352857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).