(2E,3E)-3-ethylidene-6-[(Z)-prop-1-enyl]-5-prop-2-enyl-2-prop-2-enylidene-7H-1,4-oxathiepine

C16H20OS — CID 174263691

IUPAC(2E,3E)-3-ethylidene-6-[(Z)-prop-1-enyl]-5-prop-2-enyl-2-prop-2-enylidene-7H-1,4-oxathiepine
SMILESC=C/C=C1/OCC(/C=C\C)=C(CC=C)S/C1=C/C
InChIInChI=1S/C16H20OS/c1-5-9-13-12-17-14(10-6-2)15(8-4)18-16(13)11-7-3/h5-10H,2-3,11-12H2,1,4H3/b9-5-,14-10+,15-8+
InChIKeyINYDPFAZKTUNEJ-UAFWPOPUSA-N
MW260.40 g/mol
LogP5.13
Rot. Bonds4

About (2E,3E)-3-ethylidene-6-[(Z)-prop-1-enyl]-5-prop-2-enyl-2-prop-2-enylidene-7H-1,4-oxathiepine

(2E,3E)-3-ethylidene-6-[(Z)-prop-1-enyl]-5-prop-2-enyl-2-prop-2-enylidene-7H-1,4-oxathiepine (PubChem CID 174263691) has the molecular formula C16H20OS and a molecular weight of 260.40 g/mol. Its IUPAC name is (2E,3E)-3-ethylidene-6-[(Z)-prop-1-enyl]-5-prop-2-enyl-2-prop-2-enylidene-7H-1,4-oxathiepine.

Molecular Properties

Compound Name(2E,3E)-3-ethylidene-6-[(Z)-prop-1-enyl]-5-prop-2-enyl-2-prop-2-enylidene-7H-1,4-oxathiepine
PubChem CID174263691
Molecular FormulaC16H20OS
Molecular Weight260.40 g/mol
Exact Mass260.12
IUPAC Name(2E,3E)-3-ethylidene-6-[(Z)-prop-1-enyl]-5-prop-2-enyl-2-prop-2-enylidene-7H-1,4-oxathiepine
SMILESC=C/C=C1/OCC(/C=C\C)=C(CC=C)S/C1=C/C
InChIInChI=1S/C16H20OS/c1-5-9-13-12-17-14(10-6-2)15(8-4)18-16(13)11-7-3/h5-10H,2-3,11-12H2,1,4H3/b9-5-,14-10+,15-8+
InChIKeyINYDPFAZKTUNEJ-UAFWPOPUSA-N
XLogP5.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.40
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,3E)-3-ethylidene-6-[(Z)-prop-1-enyl]-5-prop-2-enyl-2-prop-2-enylidene-7H-1,4-oxathiepine?
The IUPAC name of (2E,3E)-3-ethylidene-6-[(Z)-prop-1-enyl]-5-prop-2-enyl-2-prop-2-enylidene-7H-1,4-oxathiepine (CID 174263691) is (2E,3E)-3-ethylidene-6-[(Z)-prop-1-enyl]-5-prop-2-enyl-2-prop-2-enylidene-7H-1,4-oxathiepine.
What is the SMILES notation for (2E,3E)-3-ethylidene-6-[(Z)-prop-1-enyl]-5-prop-2-enyl-2-prop-2-enylidene-7H-1,4-oxathiepine?
The canonical SMILES for (2E,3E)-3-ethylidene-6-[(Z)-prop-1-enyl]-5-prop-2-enyl-2-prop-2-enylidene-7H-1,4-oxathiepine is C=C/C=C1/OCC(/C=C\C)=C(CC=C)S/C1=C/C.
What is the InChIKey of (2E,3E)-3-ethylidene-6-[(Z)-prop-1-enyl]-5-prop-2-enyl-2-prop-2-enylidene-7H-1,4-oxathiepine?
The InChIKey is INYDPFAZKTUNEJ-UAFWPOPUSA-N. The full InChI is InChI=1S/C16H20OS/c1-5-9-13-12-17-14(10-6-2)15(8-4)18-16(13)11-7-3/h5-10H,2-3,11-12H2,1,4H3/b9-5-,14-10+,15-8+.
What are the key properties of (2E,3E)-3-ethylidene-6-[(Z)-prop-1-enyl]-5-prop-2-enyl-2-prop-2-enylidene-7H-1,4-oxathiepine?
(2E,3E)-3-ethylidene-6-[(Z)-prop-1-enyl]-5-prop-2-enyl-2-prop-2-enylidene-7H-1,4-oxathiepine has a molecular weight of 260.40 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3E)-3-ethylidene-6-[(Z)-prop-1-enyl]-5-prop-2-enyl-2-prop-2-enylidene-7H-1,4-oxathiepine is sourced from PubChem (CID 174263691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).