7-ethyl-2,2,3-trimethyl-5-sulfanylidenenonanethial

C14H26S2 — CID 57421658

IUPAC7-ethyl-2,2,3-trimethyl-5-sulfanylidenenonanethial
SMILESCCC(CC)CC(=S)CC(C)C(C)(C)C=S
InChIInChI=1S/C14H26S2/c1-6-12(7-2)9-13(16)8-11(3)14(4,5)10-15/h10-12H,6-9H2,1-5H3
InChIKeyIZDGUXYMQJIIRR-UHFFFAOYSA-N
MW258.50 g/mol
LogP5.23
Rot. Bonds8

About 7-ethyl-2,2,3-trimethyl-5-sulfanylidenenonanethial

7-ethyl-2,2,3-trimethyl-5-sulfanylidenenonanethial (PubChem CID 57421658) has the molecular formula C14H26S2 and a molecular weight of 258.50 g/mol. Its IUPAC name is 7-ethyl-2,2,3-trimethyl-5-sulfanylidenenonanethial.

Molecular Properties

Compound Name7-ethyl-2,2,3-trimethyl-5-sulfanylidenenonanethial
PubChem CID57421658
Molecular FormulaC14H26S2
Molecular Weight258.50 g/mol
Exact Mass258.15
IUPAC Name7-ethyl-2,2,3-trimethyl-5-sulfanylidenenonanethial
SMILESCCC(CC)CC(=S)CC(C)C(C)(C)C=S
InChIInChI=1S/C14H26S2/c1-6-12(7-2)9-13(16)8-11(3)14(4,5)10-15/h10-12H,6-9H2,1-5H3
InChIKeyIZDGUXYMQJIIRR-UHFFFAOYSA-N
XLogP5.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.50
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 7-ethyl-2,2,3-trimethyl-5-sulfanylidenenonanethial with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-2,2,3-trimethyl-5-sulfanylidenenonanethial?
The IUPAC name of 7-ethyl-2,2,3-trimethyl-5-sulfanylidenenonanethial (CID 57421658) is 7-ethyl-2,2,3-trimethyl-5-sulfanylidenenonanethial.
What is the SMILES notation for 7-ethyl-2,2,3-trimethyl-5-sulfanylidenenonanethial?
The canonical SMILES for 7-ethyl-2,2,3-trimethyl-5-sulfanylidenenonanethial is CCC(CC)CC(=S)CC(C)C(C)(C)C=S.
What is the InChIKey of 7-ethyl-2,2,3-trimethyl-5-sulfanylidenenonanethial?
The InChIKey is IZDGUXYMQJIIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26S2/c1-6-12(7-2)9-13(16)8-11(3)14(4,5)10-15/h10-12H,6-9H2,1-5H3.
What are the key properties of 7-ethyl-2,2,3-trimethyl-5-sulfanylidenenonanethial?
7-ethyl-2,2,3-trimethyl-5-sulfanylidenenonanethial has a molecular weight of 258.50 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-2,2,3-trimethyl-5-sulfanylidenenonanethial is sourced from PubChem (CID 57421658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).