(2E,3E)-3-prop-2-enylidene-2-(sulfanylmethylidene)-7H-chromene-4-thiol

C13H12OS2 — CID 129045587

IUPAC(2E,3E)-3-prop-2-enylidene-2-(sulfanylmethylidene)-7H-chromene-4-thiol
SMILESC=C/C=C1/C(S)=C2C=CCC=C2O/C1=C/S
InChIInChI=1S/C13H12OS2/c1-2-5-9-12(8-15)14-11-7-4-3-6-10(11)13(9)16/h2-3,5-8,15-16H,1,4H2/b9-5+,12-8+
InChIKeyROPRUDGQXXJBHL-PIHCAMFYSA-N
MW248.37 g/mol
LogP3.93
Rot. Bonds1

About (2E,3E)-3-prop-2-enylidene-2-(sulfanylmethylidene)-7H-chromene-4-thiol

(2E,3E)-3-prop-2-enylidene-2-(sulfanylmethylidene)-7H-chromene-4-thiol (PubChem CID 129045587) has the molecular formula C13H12OS2 and a molecular weight of 248.37 g/mol. Its IUPAC name is (2E,3E)-3-prop-2-enylidene-2-(sulfanylmethylidene)-7H-chromene-4-thiol.

Molecular Properties

Compound Name(2E,3E)-3-prop-2-enylidene-2-(sulfanylmethylidene)-7H-chromene-4-thiol
PubChem CID129045587
Molecular FormulaC13H12OS2
Molecular Weight248.37 g/mol
Exact Mass248.03
IUPAC Name(2E,3E)-3-prop-2-enylidene-2-(sulfanylmethylidene)-7H-chromene-4-thiol
SMILESC=C/C=C1/C(S)=C2C=CCC=C2O/C1=C/S
InChIInChI=1S/C13H12OS2/c1-2-5-9-12(8-15)14-11-7-4-3-6-10(11)13(9)16/h2-3,5-8,15-16H,1,4H2/b9-5+,12-8+
InChIKeyROPRUDGQXXJBHL-PIHCAMFYSA-N
XLogP3.93
TPSA9.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,3E)-3-prop-2-enylidene-2-(sulfanylmethylidene)-7H-chromene-4-thiol?
The IUPAC name of (2E,3E)-3-prop-2-enylidene-2-(sulfanylmethylidene)-7H-chromene-4-thiol (CID 129045587) is (2E,3E)-3-prop-2-enylidene-2-(sulfanylmethylidene)-7H-chromene-4-thiol.
What is the SMILES notation for (2E,3E)-3-prop-2-enylidene-2-(sulfanylmethylidene)-7H-chromene-4-thiol?
The canonical SMILES for (2E,3E)-3-prop-2-enylidene-2-(sulfanylmethylidene)-7H-chromene-4-thiol is C=C/C=C1/C(S)=C2C=CCC=C2O/C1=C/S.
What is the InChIKey of (2E,3E)-3-prop-2-enylidene-2-(sulfanylmethylidene)-7H-chromene-4-thiol?
The InChIKey is ROPRUDGQXXJBHL-PIHCAMFYSA-N. The full InChI is InChI=1S/C13H12OS2/c1-2-5-9-12(8-15)14-11-7-4-3-6-10(11)13(9)16/h2-3,5-8,15-16H,1,4H2/b9-5+,12-8+.
What are the key properties of (2E,3E)-3-prop-2-enylidene-2-(sulfanylmethylidene)-7H-chromene-4-thiol?
(2E,3E)-3-prop-2-enylidene-2-(sulfanylmethylidene)-7H-chromene-4-thiol has a molecular weight of 248.37 g/mol, XLogP of 3.93, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3E)-3-prop-2-enylidene-2-(sulfanylmethylidene)-7H-chromene-4-thiol is sourced from PubChem (CID 129045587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).