(2E,3Z)-1-(disulfanyl)-3-ethylidene-2-propylidene-1H-indene

C14H16S2 — CID 143194670

IUPAC(2E,3Z)-1-(disulfanyl)-3-ethylidene-2-propylidene-1H-indene
SMILESC/C=C1C(=C/CC)\C(SS)c2ccccc2\1
InChIInChI=1S/C14H16S2/c1-3-7-12-10(4-2)11-8-5-6-9-13(11)14(12)16-15/h4-9,14-15H,3H2,1-2H3/b10-4-,12-7+
InChIKeyOLDXAMYOCUJTCP-DHUADYRJSA-N
MW248.42 g/mol
LogP5.06
Rot. Bonds2

About (2E,3Z)-1-(disulfanyl)-3-ethylidene-2-propylidene-1H-indene

(2E,3Z)-1-(disulfanyl)-3-ethylidene-2-propylidene-1H-indene (PubChem CID 143194670) has the molecular formula C14H16S2 and a molecular weight of 248.42 g/mol. Its IUPAC name is (2E,3Z)-1-(disulfanyl)-3-ethylidene-2-propylidene-1H-indene.

Molecular Properties

Compound Name(2E,3Z)-1-(disulfanyl)-3-ethylidene-2-propylidene-1H-indene
PubChem CID143194670
Molecular FormulaC14H16S2
Molecular Weight248.42 g/mol
Exact Mass248.07
IUPAC Name(2E,3Z)-1-(disulfanyl)-3-ethylidene-2-propylidene-1H-indene
SMILESC/C=C1C(=C/CC)\C(SS)c2ccccc2\1
InChIInChI=1S/C14H16S2/c1-3-7-12-10(4-2)11-8-5-6-9-13(11)14(12)16-15/h4-9,14-15H,3H2,1-2H3/b10-4-,12-7+
InChIKeyOLDXAMYOCUJTCP-DHUADYRJSA-N
XLogP5.06
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.42
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,3Z)-1-(disulfanyl)-3-ethylidene-2-propylidene-1H-indene?
The IUPAC name of (2E,3Z)-1-(disulfanyl)-3-ethylidene-2-propylidene-1H-indene (CID 143194670) is (2E,3Z)-1-(disulfanyl)-3-ethylidene-2-propylidene-1H-indene.
What is the SMILES notation for (2E,3Z)-1-(disulfanyl)-3-ethylidene-2-propylidene-1H-indene?
The canonical SMILES for (2E,3Z)-1-(disulfanyl)-3-ethylidene-2-propylidene-1H-indene is C/C=C1C(=C/CC)\C(SS)c2ccccc2\1.
What is the InChIKey of (2E,3Z)-1-(disulfanyl)-3-ethylidene-2-propylidene-1H-indene?
The InChIKey is OLDXAMYOCUJTCP-DHUADYRJSA-N. The full InChI is InChI=1S/C14H16S2/c1-3-7-12-10(4-2)11-8-5-6-9-13(11)14(12)16-15/h4-9,14-15H,3H2,1-2H3/b10-4-,12-7+.
What are the key properties of (2E,3Z)-1-(disulfanyl)-3-ethylidene-2-propylidene-1H-indene?
(2E,3Z)-1-(disulfanyl)-3-ethylidene-2-propylidene-1H-indene has a molecular weight of 248.42 g/mol, XLogP of 5.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z)-1-(disulfanyl)-3-ethylidene-2-propylidene-1H-indene is sourced from PubChem (CID 143194670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).