ethyl 2-sulfanylidene-2-(3-sulfanylidenebenzo[f]chromen-1-yl)acetate

C17H12O3S2 — CID 52921232

IUPACethyl 2-sulfanylidene-2-(3-sulfanylidenebenzo[f]chromen-1-yl)acetate
SMILESCCOC(=O)C(=S)c1cc(=S)oc2ccc3ccccc3c12
InChIInChI=1S/C17H12O3S2/c1-2-19-17(18)16(22)12-9-14(21)20-13-8-7-10-5-3-4-6-11(10)15(12)13/h3-9H,2H2,1H3
InChIKeyWBBMPAQSVCSWQN-UHFFFAOYSA-N
MW328.41 g/mol
LogP4.60
Rot. Bonds3

About ethyl 2-sulfanylidene-2-(3-sulfanylidenebenzo[f]chromen-1-yl)acetate

ethyl 2-sulfanylidene-2-(3-sulfanylidenebenzo[f]chromen-1-yl)acetate (PubChem CID 52921232) has the molecular formula C17H12O3S2 and a molecular weight of 328.41 g/mol. Its IUPAC name is ethyl 2-sulfanylidene-2-(3-sulfanylidenebenzo[f]chromen-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-sulfanylidene-2-(3-sulfanylidenebenzo[f]chromen-1-yl)acetate
PubChem CID52921232
Molecular FormulaC17H12O3S2
Molecular Weight328.41 g/mol
Exact Mass328.02
IUPAC Nameethyl 2-sulfanylidene-2-(3-sulfanylidenebenzo[f]chromen-1-yl)acetate
SMILESCCOC(=O)C(=S)c1cc(=S)oc2ccc3ccccc3c12
InChIInChI=1S/C17H12O3S2/c1-2-19-17(18)16(22)12-9-14(21)20-13-8-7-10-5-3-4-6-11(10)15(12)13/h3-9H,2H2,1H3
InChIKeyWBBMPAQSVCSWQN-UHFFFAOYSA-N
XLogP4.60
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Splitomicin
CID 5269
3-(3-methoxyphenyl)-6-methyl-2H-chromen-2-one
CID 44622873
4-Methoxynaphthalene-1-carboxylic acid
CID 765380
2-Benzylbenzo[f]chromen-3-one
CID 10731937
Ethyl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 2732945
Ethyl 3-oxo-1,2-dihydrobenzo[f]chromene-2-carboxylate
CID 13600321
3-(2-methoxynaphthalen-1-yl)propanoic Acid
CID 9149887
3h-Naphtho[2,1-b]pyran-3-one, 1,2-dihydro-1-phenyl-
CID 226678
2,3-Dihydro-1H-naphtho[2,1-b]oxepin-4-one
CID 11974496
2-Methyl-1,2-dihydro-benzo[f]chromen-3-one
CID 11974497
3,4-Dihydro-benzo[h]chromen-2-one
CID 19694428
8-Methoxy-1,2-dihydro-benzo[f]chromen-3-one
CID 19921912

Frequently Asked Questions

What is the IUPAC name of ethyl 2-sulfanylidene-2-(3-sulfanylidenebenzo[f]chromen-1-yl)acetate?
The IUPAC name of ethyl 2-sulfanylidene-2-(3-sulfanylidenebenzo[f]chromen-1-yl)acetate (CID 52921232) is ethyl 2-sulfanylidene-2-(3-sulfanylidenebenzo[f]chromen-1-yl)acetate.
What is the SMILES notation for ethyl 2-sulfanylidene-2-(3-sulfanylidenebenzo[f]chromen-1-yl)acetate?
The canonical SMILES for ethyl 2-sulfanylidene-2-(3-sulfanylidenebenzo[f]chromen-1-yl)acetate is CCOC(=O)C(=S)c1cc(=S)oc2ccc3ccccc3c12.
What is the InChIKey of ethyl 2-sulfanylidene-2-(3-sulfanylidenebenzo[f]chromen-1-yl)acetate?
The InChIKey is WBBMPAQSVCSWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O3S2/c1-2-19-17(18)16(22)12-9-14(21)20-13-8-7-10-5-3-4-6-11(10)15(12)13/h3-9H,2H2,1H3.
What are the key properties of ethyl 2-sulfanylidene-2-(3-sulfanylidenebenzo[f]chromen-1-yl)acetate?
ethyl 2-sulfanylidene-2-(3-sulfanylidenebenzo[f]chromen-1-yl)acetate has a molecular weight of 328.41 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-sulfanylidene-2-(3-sulfanylidenebenzo[f]chromen-1-yl)acetate is sourced from PubChem (CID 52921232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).